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

C30H39ClN2O2 — CID 67652355

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1
InChIInChI=1S/C30H39ClN2O2/c1-29-16-14-25-23(18-32-27-17-22(34)13-15-30(25,27)2)24(29)11-12-26(29)28(35)33(20-5-3-4-6-20)21-9-7-19(31)8-10-21/h7-10,17,20,23-26,32H,3-6,11-16,18H2,1-2H3/t23-,24-,25-,26+,29-,30+/m0/s1
InChIKeyCTSIORQHTUXGIJ-QOGAHWSHSA-N
MW495.11 g/mol
LogP6.53
Rot. Bonds3

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

(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (PubChem CID 67652355) has the molecular formula C30H39ClN2O2 and a molecular weight of 495.11 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
PubChem CID67652355
Molecular FormulaC30H39ClN2O2
Molecular Weight495.11 g/mol
Exact Mass494.27
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1
InChIInChI=1S/C30H39ClN2O2/c1-29-16-14-25-23(18-32-27-17-22(34)13-15-30(25,27)2)24(29)11-12-26(29)28(35)33(20-5-3-4-6-20)21-9-7-19(31)8-10-21/h7-10,17,20,23-26,32H,3-6,11-16,18H2,1-2H3/t23-,24-,25-,26+,29-,30+/m0/s1
InChIKeyCTSIORQHTUXGIJ-QOGAHWSHSA-N
XLogP6.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.11
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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

(1S,3aS,3bS,9aR,9bS,11aS)-N-cyclohexyl-N-(4-methoxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67653448
(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-(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,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
(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-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
(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
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
(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
CID 158303102
(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
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
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 11727386

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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 (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (CID 67652355) is (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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 (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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 (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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 CTSIORQHTUXGIJ-QOGAHWSHSA-N. The full InChI is InChI=1S/C30H39ClN2O2/c1-29-16-14-25-23(18-32-27-17-22(34)13-15-30(25,27)2)24(29)11-12-26(29)28(35)33(20-5-3-4-6-20)21-9-7-19(31)8-10-21/h7-10,17,20,23-26,32H,3-6,11-16,18H2,1-2H3/t23-,24-,25-,26+,29-,30+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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 495.11 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-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 67652355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).