(4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide

C18H28N2O2 — CID 162976826

IUPAC(4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide
SMILESC[C@@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)NC3=CC[C@]21C
InChIInChI=1S/C18H28N2O2/c1-11(3-7-16(19)21)13-5-6-14-12-4-8-17(22)20-15(12)9-10-18(13,14)2/h9,11-14H,3-8,10H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13-,14+,18-/m0/s1
InChIKeyXXXYFJHOHABNOX-IVDOMPFISA-N
MW304.43 g/mol
LogP2.73
Rot. Bonds4

About (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide

(4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide (PubChem CID 162976826) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide.

Molecular Properties

Compound Name(4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide
PubChem CID162976826
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide
SMILESC[C@@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)NC3=CC[C@]21C
InChIInChI=1S/C18H28N2O2/c1-11(3-7-16(19)21)13-5-6-14-12-4-8-17(22)20-15(12)9-10-18(13,14)2/h9,11-14H,3-8,10H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13-,14+,18-/m0/s1
InChIKeyXXXYFJHOHABNOX-IVDOMPFISA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170
methyl (4S)-4-[(3R,5R,8R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124898971
4-[(3R,7S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 143549537
4-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 20683777
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
(4R)-4-[(5S,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283931
(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 167490049
4-[(5R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162477961
(4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7055678
methyl (4R)-4-[(6S,10R,13R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 134843594
3,3-dimethylbutan-2-amine;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 70150304
(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 20848987

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide?
The IUPAC name of (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide (CID 162976826) is (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide.
What is the SMILES notation for (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide?
The canonical SMILES for (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide is C[C@@H](CCC(N)=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)NC3=CC[C@]21C.
What is the InChIKey of (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide?
The InChIKey is XXXYFJHOHABNOX-IVDOMPFISA-N. The full InChI is InChI=1S/C18H28N2O2/c1-11(3-7-16(19)21)13-5-6-14-12-4-8-17(22)20-15(12)9-10-18(13,14)2/h9,11-14H,3-8,10H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13-,14+,18-/m0/s1.
What are the key properties of (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide?
(4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide has a molecular weight of 304.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(6aS,7S,9aR,9bR)-6a-methyl-3-oxo-2,4,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]quinolin-7-yl]pentanamide is sourced from PubChem (CID 162976826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).