(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

C32H36N2O3 — CID 176941740

IUPAC(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESC[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CCC2C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C32H36N2O3/c1-31-17-15-26-24(19-33-28-18-23(35)14-16-32(26,28)2)25(31)12-13-27(31)30(37)34-22-10-8-21(9-11-22)29(36)20-6-4-3-5-7-20/h3-11,18,24-27,33H,12-17,19H2,1-2H3,(H,34,37)/t24?,25?,26?,27?,31-,32+/m0/s1
InChIKeyQNDHTRKKUKJKPP-DLQOBOHJSA-N
MW496.65 g/mol
LogP5.77
Rot. Bonds4

About (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (PubChem CID 176941740) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide.

Molecular Properties

Compound Name(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
PubChem CID176941740
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESC[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CCC2C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C32H36N2O3/c1-31-17-15-26-24(19-33-28-18-23(35)14-16-32(26,28)2)25(31)12-13-27(31)30(37)34-22-10-8-21(9-11-22)29(36)20-6-4-3-5-7-20/h3-11,18,24-27,33H,12-17,19H2,1-2H3,(H,34,37)/t24?,25?,26?,27?,31-,32+/m0/s1
InChIKeyQNDHTRKKUKJKPP-DLQOBOHJSA-N
XLogP5.77
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide with MolForge

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Related Compounds

N-(3-tert-butylphenyl)-6,11-dimethyl-14-oxo-17-azatetracyclo[8.8.0.02,6.011,16]octadec-15-ene-5-carboxamide
CID 145393520
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 85110571
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N,N-di(propan-2-yl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640725
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640367
(3aS,3bS,9aR,9bR,11aS)-N,9a,11a-trimethyl-7-oxo-N-(2-phenylethyl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67790440
(3aS,3bS,9aR,9bR,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67614899
(1S,9aR,11aS)-N-(2-tert-butyl-5-methylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide;(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 158677047
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68973403
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carboxamide
CID 69026079
(6S,10R,13S,17S)-6-ethyl-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 10277929
(8S,9S,10R,13S,14S,17S)-N-(3-fluorophenyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68975826
(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 22881202

Frequently Asked Questions

What is the IUPAC name of (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The IUPAC name of (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (CID 176941740) is (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide.
What is the SMILES notation for (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The canonical SMILES for (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide is C[C@]12CCC3C(CNC4=CC(=O)CC[C@@]43C)C1CCC2C(=O)Nc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The InChIKey is QNDHTRKKUKJKPP-DLQOBOHJSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-31-17-15-26-24(19-33-28-18-23(35)14-16-32(26,28)2)25(31)12-13-27(31)30(37)34-22-10-8-21(9-11-22)29(36)20-6-4-3-5-7-20/h3-11,18,24-27,33H,12-17,19H2,1-2H3,(H,34,37)/t24?,25?,26?,27?,31-,32+/m0/s1.
What are the key properties of (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide has a molecular weight of 496.65 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide is sourced from PubChem (CID 176941740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).