3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide

C30H36N2O3 — CID 137355403

IUPAC3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
SMILESC[C@]12CCC3c4ccccc4CCC3C1C(CCC(=O)Nc1cc3c([nH]c1=O)CCCC3)CC2=O
InChIInChI=1S/C30H36N2O3/c1-30-15-14-22-21-8-4-2-6-18(21)10-12-23(22)28(30)20(17-26(30)33)11-13-27(34)31-25-16-19-7-3-5-9-24(19)32-29(25)35/h2,4,6,8,16,20,22-23,28H,3,5,7,9-15,17H2,1H3,(H,31,34)(H,32,35)/t20?,22?,23?,28?,30-/m1/s1
InChIKeyDKKIJXJHGUSQOQ-GTIQWWRFSA-N
MW472.63 g/mol
LogP5.32
Rot. Bonds4

About 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide

3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide (PubChem CID 137355403) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound Name3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
PubChem CID137355403
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
SMILESC[C@]12CCC3c4ccccc4CCC3C1C(CCC(=O)Nc1cc3c([nH]c1=O)CCCC3)CC2=O
InChIInChI=1S/C30H36N2O3/c1-30-15-14-22-21-8-4-2-6-18(21)10-12-23(22)28(30)20(17-26(30)33)11-13-27(34)31-25-16-19-7-3-5-9-24(19)32-29(25)35/h2,4,6,8,16,20,22-23,28H,3,5,7,9-15,17H2,1H3,(H,31,34)(H,32,35)/t20?,22?,23?,28?,30-/m1/s1
InChIKeyDKKIJXJHGUSQOQ-GTIQWWRFSA-N
XLogP5.32
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide with MolForge

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Related Compounds

N-(3,5-difluoro-2-pyridinyl)-3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
CID 137354994
3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
CID 156790125
(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154999207
3-[(13S,15R)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
CID 137355377
3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide
CID 137354966
3-[(17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316012
methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
CID 159446750
3-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
CID 137354613
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
N-(4-fluoro-2-pyridinyl)-4-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 154999171
3-[(13S,15R)-4-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 90468247
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide?
The IUPAC name of 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide (CID 137355403) is 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide?
The canonical SMILES for 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide is C[C@]12CCC3c4ccccc4CCC3C1C(CCC(=O)Nc1cc3c([nH]c1=O)CCCC3)CC2=O.
What is the InChIKey of 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide?
The InChIKey is DKKIJXJHGUSQOQ-GTIQWWRFSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-30-15-14-22-21-8-4-2-6-18(21)10-12-23(22)28(30)20(17-26(30)33)11-13-27(34)31-25-16-19-7-3-5-9-24(19)32-29(25)35/h2,4,6,8,16,20,22-23,28H,3,5,7,9-15,17H2,1H3,(H,31,34)(H,32,35)/t20?,22?,23?,28?,30-/m1/s1.
What are the key properties of 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide?
3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide has a molecular weight of 472.63 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 137355403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).