(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

C29H39ClN2O2 — CID 57221487

IUPAC(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
SMILESCC(CCl)CN(C(=O)C1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C29H39ClN2O2/c1-19(16-30)18-32(20-7-5-4-6-8-20)27(34)25-10-9-23-22-17-31-26-15-21(33)11-13-29(26,3)24(22)12-14-28(23,25)2/h4-8,19,22-25H,9-18H2,1-3H3/t19?,22-,23-,24+,25?,28-,29+/m0/s1
InChIKeyVGRBCHAROGWDSY-LVVVWLLVSA-N
MW483.10 g/mol
LogP6.17
Rot. Bonds5

About (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

(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 (PubChem CID 57221487) has the molecular formula C29H39ClN2O2 and a molecular weight of 483.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57221487
Molecular FormulaC29H39ClN2O2
Molecular Weight483.10 g/mol
Exact Mass482.27
IUPAC Name(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
SMILESCC(CCl)CN(C(=O)C1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C29H39ClN2O2/c1-19(16-30)18-32(20-7-5-4-6-8-20)27(34)25-10-9-23-22-17-31-26-15-21(33)11-13-29(26,3)24(22)12-14-28(23,25)2/h4-8,19,22-25H,9-18H2,1-3H3/t19?,22-,23-,24+,25?,28-,29+/m0/s1
InChIKeyVGRBCHAROGWDSY-LVVVWLLVSA-N
XLogP6.17
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.10
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCl)CN(C(=O)C1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VGRBCHAROGWDSY-LVVVWLLVSA-N. The full InChI is InChI=1S/C29H39ClN2O2/c1-19(16-30)18-32(20-7-5-4-6-8-20)27(34)25-10-9-23-22-17-31-26-15-21(33)11-13-29(26,3)24(22)12-14-28(23,25)2/h4-8,19,22-25H,9-18H2,1-3H3/t19?,22-,23-,24+,25?,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.10 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57221487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).