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99414-61-6 | (2s,5s)-8-hexyl-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS No: 99414-61-6 Catalog No: AG006O8H MDL No:
Product Description
Catalog Number:
AG006O8H
Chemical Name:
(2s,5s)-8-hexyl-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS Number:
99414-61-6
Molecular Formula:
C23H35N3O2
Molecular Weight:
385.5429
IUPAC Name:
(10S,13S)-3-hexyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
InChI:
InChI=1S/C23H35N3O2/c1-5-6-7-8-12-26-14-17-13-18(15-27)24-23(28)22(16(2)3)25(4)19-10-9-11-20(26)21(17)19/h9-11,14,16,18,22,27H,5-8,12-13,15H2,1-4H3,(H,24,28)/t18-,22-/m0/s1
InChI Key:
DASVAQCTVIQROX-AVRDEDQJSA-N
SMILES:
CCCCCCn1cc2c3c1cccc3N(C)[C@H](C(=O)N[C@@H](C2)CO)C(C)C
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
385.273g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
385.552g/mol
Monoisotopic Mass:
385.273g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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