(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

C29H34N2O2 — CID 54009845

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C29H34N2O2/c1-28-15-13-23-21(17-30-26-16-19(32)12-14-29(23,26)2)22(28)10-11-24(28)27(33)31-25-9-5-7-18-6-3-4-8-20(18)25/h3-9,21-24H,10-17H2,1-2H3,(H,31,33)/t21-,22-,23-,24+,28-,29+/m0/s1
InChIKeyKRNPMSUHCWKDPH-GTJLZOINSA-N
MW442.60 g/mol
LogP6.05
Rot. Bonds2

About (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

(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 (PubChem CID 54009845) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54009845
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C29H34N2O2/c1-28-15-13-23-21(17-30-26-16-19(32)12-14-29(23,26)2)22(28)10-11-24(28)27(33)31-25-9-5-7-18-6-3-4-8-20(18)25/h3-9,21-24H,10-17H2,1-2H3,(H,31,33)/t21-,22-,23-,24+,28-,29+/m0/s1
InChIKeyKRNPMSUHCWKDPH-GTJLZOINSA-N
XLogP6.05
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc2ccccc12.
What is the InChIKey of (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?
The InChIKey is KRNPMSUHCWKDPH-GTJLZOINSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-28-15-13-23-21(17-30-26-16-19(32)12-14-29(23,26)2)22(28)10-11-24(28)27(33)31-25-9-5-7-18-6-3-4-8-20(18)25/h3-9,21-24H,10-17H2,1-2H3,(H,31,33)/t21-,22-,23-,24+,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.60 g/mol, XLogP of 6.05, 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)-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 is sourced from PubChem (CID 54009845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).