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1235865-76-5 | Benzoic acid, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, methyl ester
CAS No: 1235865-76-5 Catalog No: AG000KT4 MDL No:
Product Description
Catalog Number:
AG000KT4
Chemical Name:
Benzoic acid, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, methyl ester
CAS Number:
1235865-76-5
Molecular Formula:
C34H37ClN4O3
Molecular Weight:
585.1356
IUPAC Name:
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
InChI:
InChI=1S/C34H37ClN4O3/c1-34(2)12-10-25(30(20-34)23-4-6-26(35)7-5-23)22-38-14-16-39(17-15-38)27-8-9-29(33(40)41-3)31(19-27)42-28-18-24-11-13-36-32(24)37-21-28/h4-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-3H3,(H,36,37)
InChI Key:
WTJICTJVHMECBX-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1Oc1cnc2c(c1)cc[nH]2)N1CCN(CC1)CC1=C(CC(CC1)(C)C)c1ccc(cc1)Cl
Properties
Complexity:
958
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
584.255g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
585.145g/mol
Monoisotopic Mass:
584.255g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
70.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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