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

C29H39ClN2O2 — CID 22881159

IUPAC(3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
SMILESCC(C)C(NC(=O)N1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12)c1ccc(Cl)cc1
InChIInChI=1S/C29H39ClN2O2/c1-18(2)26(19-7-9-20(30)10-8-19)31-27(34)32-17-22-23-6-5-13-28(23,3)14-12-24(22)29(4)15-11-21(33)16-25(29)32/h7-10,16,18,22-24,26H,5-6,11-15,17H2,1-4H3,(H,31,34)/t22-,23-,24-,26?,28-,29+/m0/s1
InChIKeyMSBAKAONWJXFMR-YJDFQNIWSA-N
MW483.10 g/mol
LogP7.15
Rot. Bonds3

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

(3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide (PubChem CID 22881159) has the molecular formula C29H39ClN2O2 and a molecular weight of 483.10 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
PubChem CID22881159
Molecular FormulaC29H39ClN2O2
Molecular Weight483.10 g/mol
Exact Mass482.27
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
SMILESCC(C)C(NC(=O)N1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12)c1ccc(Cl)cc1
InChIInChI=1S/C29H39ClN2O2/c1-18(2)26(19-7-9-20(30)10-8-19)31-27(34)32-17-22-23-6-5-13-28(23,3)14-12-24(22)29(4)15-11-21(33)16-25(29)32/h7-10,16,18,22-24,26H,5-6,11-15,17H2,1-4H3,(H,31,34)/t22-,23-,24-,26?,28-,29+/m0/s1
InChIKeyMSBAKAONWJXFMR-YJDFQNIWSA-N
XLogP7.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.10
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide (CID 22881159) is (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide is CC(C)C(NC(=O)N1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12)c1ccc(Cl)cc1.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The InChIKey is MSBAKAONWJXFMR-YJDFQNIWSA-N. The full InChI is InChI=1S/C29H39ClN2O2/c1-18(2)26(19-7-9-20(30)10-8-19)31-27(34)32-17-22-23-6-5-13-28(23,3)14-12-24(22)29(4)15-11-21(33)16-25(29)32/h7-10,16,18,22-24,26H,5-6,11-15,17H2,1-4H3,(H,31,34)/t22-,23-,24-,26?,28-,29+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
(3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide has a molecular weight of 483.10 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide is sourced from PubChem (CID 22881159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).