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1155773-15-1 | (10S)-1'-[(3,5-Dimethylphenyl)methyl]-2-ethyl-5,10-dihydro-7,9-dimethoxy-10-methylspiro[1H-imidazo[1,5-b][2]benzazepine-1,4'-piperidin]-3(2H)-one
CAS No: 1155773-15-1 Catalog No: AG01ENJ8 MDL No:
Product Description
Catalog Number:
AG01ENJ8
Chemical Name:
(10S)-1'-[(3,5-Dimethylphenyl)methyl]-2-ethyl-5,10-dihydro-7,9-dimethoxy-10-methylspiro[1H-imidazo[1,5-b][2]benzazepine-1,4'-piperidin]-3(2H)-one
CAS Number:
1155773-15-1
Molecular Formula:
C30H39N3O3
Molecular Weight:
489.6490
IUPAC Name:
(5S)-1'-[(3,5-dimethylphenyl)methyl]-2-ethyl-6,8-dimethoxy-5-methylspiro[5,10-dihydroimidazo[1,5-b][2]benzazepine-3,4'-piperidine]-1-one
InChI:
InChI=1S/C30H39N3O3/c1-7-33-29(34)32-19-24-16-25(35-5)17-26(36-6)28(24)22(4)15-27(32)30(33)8-10-31(11-9-30)18-23-13-20(2)12-21(3)14-23/h12-17,22H,7-11,18-19H2,1-6H3/t22-/m0/s1
InChI Key:
ANKFBAJRCGOKJJ-QFIPXVFZSA-N
SMILES:
CCN1C(=O)N2C(=C[C@@H](c3c(C2)cc(OC)cc3OC)C)C21CCN(CC2)Cc1cc(C)cc(c1)C
Properties
Complexity:
812
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
489.299g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
489.66g/mol
Monoisotopic Mass:
489.299g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
45.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| A novel antagonist of the prostaglandin E(2) EP(4) receptor inhibits Th1 differentiation and Th17 expansion and is orally active in arthritis models. | British journal of pharmacology 20100501 |
| The discovery of 4-{1-[({2,5-dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]cyclopropyl}benzoic acid (MK-2894), a potent and selective prostaglandin E2 subtype 4 receptor antagonist. | Journal of medicinal chemistry 20100311 |
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