(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

C36H56N2O2 — CID 138663132

IUPAC(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESCCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)Nc2cc(C(C)(C)C)ccc2C(C)(C)C)[C@@]2(C)CCC(O)C=C12
InChIInChI=1S/C36H56N2O2/c1-10-19-38-22-25-26-13-14-29(35(26,8)18-16-27(25)36(9)17-15-24(39)21-31(36)38)32(40)37-30-20-23(33(2,3)4)11-12-28(30)34(5,6)7/h11-12,20-21,24-27,29,39H,10,13-19,22H2,1-9H3,(H,37,40)/t24?,25?,26?,27?,29-,35+,36-/m1/s1
InChIKeyLFYAPLZNZYCHKL-VDAXNDRTSA-N
MW548.86 g/mol
LogP8.05
Rot. Bonds4

About (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (PubChem CID 138663132) has the molecular formula C36H56N2O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide.

Molecular Properties

Compound Name(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
PubChem CID138663132
Molecular FormulaC36H56N2O2
Molecular Weight548.86 g/mol
Exact Mass548.43
IUPAC Name(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESCCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)Nc2cc(C(C)(C)C)ccc2C(C)(C)C)[C@@]2(C)CCC(O)C=C12
InChIInChI=1S/C36H56N2O2/c1-10-19-38-22-25-26-13-14-29(35(26,8)18-16-27(25)36(9)17-15-24(39)21-31(36)38)32(40)37-30-20-23(33(2,3)4)11-12-28(30)34(5,6)7/h11-12,20-21,24-27,29,39H,10,13-19,22H2,1-9H3,(H,37,40)/t24?,25?,26?,27?,29-,35+,36-/m1/s1
InChIKeyLFYAPLZNZYCHKL-VDAXNDRTSA-N
XLogP8.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1S,3aS,3bS,9aR,9bS,11aS)-N-(2,5-ditert-butylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 91932371
(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-5,8,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide;2-ethylpyridine-4-carbothioamide
CID 134815739
(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
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 56993034
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 176941730
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)-6-cyclopropyl-9a,11a-dimethyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69357525
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 46781440
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate
CID 139196279
5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 23199054
(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;N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine
CID 134815681
tert-butyl (3aS,3bS,9aR,9bR,11aS)-1-(dipropylcarbamoylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxylate
CID 57302849

Frequently Asked Questions

What is the IUPAC name of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The IUPAC name of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (CID 138663132) is (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide.
What is the SMILES notation for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The canonical SMILES for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide is CCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)Nc2cc(C(C)(C)C)ccc2C(C)(C)C)[C@@]2(C)CCC(O)C=C12.
What is the InChIKey of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The InChIKey is LFYAPLZNZYCHKL-VDAXNDRTSA-N. The full InChI is InChI=1S/C36H56N2O2/c1-10-19-38-22-25-26-13-14-29(35(26,8)18-16-27(25)36(9)17-15-24(39)21-31(36)38)32(40)37-30-20-23(33(2,3)4)11-12-28(30)34(5,6)7/h11-12,20-21,24-27,29,39H,10,13-19,22H2,1-9H3,(H,37,40)/t24?,25?,26?,27?,29-,35+,36-/m1/s1.
What are the key properties of (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide has a molecular weight of 548.86 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide is sourced from PubChem (CID 138663132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).