(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

C33H48N2O2 — CID 91932371

IUPAC(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
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C33H48N2O2/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7/h9-10,17,22-24,26H,11-16,18-19H2,1-8H3,(H,35,37)/t22-,23-,24-,26+,32-,33+/m0/s1
InChIKeyDYYQMQOAWMOCOK-XFANITDESA-N
MW504.76 g/mol
LogP7.49
Rot. Bonds2

About (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

(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 (PubChem CID 91932371) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91932371
Molecular FormulaC33H48N2O2
Molecular Weight504.76 g/mol
Exact Mass504.37
IUPAC Name(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
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C33H48N2O2/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7/h9-10,17,22-24,26H,11-16,18-19H2,1-8H3,(H,35,37)/t22-,23-,24-,26+,32-,33+/m0/s1
InChIKeyDYYQMQOAWMOCOK-XFANITDESA-N
XLogP7.49
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 54009845
(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-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 57067465
(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
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-[2,4,6-tri(propan-2-yl)benzoyl]-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
CID 57042855
(3aS,3bS,9aR,9bR,11aS)-1-(2-cyclohexylacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
CID 56978958
(9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 171036814
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
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 19601026
(3aS,3bS,9aR,9bR,11aS)-N-(3-chloro-2-methylpropyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 57221487
(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,3aR,3bS,5aS,9aR,9bR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-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 169441241

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (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?
The InChIKey is DYYQMQOAWMOCOK-XFANITDESA-N. The full InChI is InChI=1S/C33H48N2O2/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7/h9-10,17,22-24,26H,11-16,18-19H2,1-8H3,(H,35,37)/t22-,23-,24-,26+,32-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.76 g/mol, XLogP of 7.49, 2 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-(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 is sourced from PubChem (CID 91932371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).