(3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide

C23H36N2O2 — CID 67615881

IUPAC(3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide
SMILESCC(C)(C)NC(=O)C1CC(=O)C=C2NC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)18-11-14(26)12-19-23(18,5)17-8-10-22(4)9-6-7-16(22)15(17)13-24-19/h12,15-18,24H,6-11,13H2,1-5H3,(H,25,27)/t15-,16-,17-,18?,22-,23-/m0/s1
InChIKeyGCSAWHBKEKIGDK-YFROGSFMSA-N
MW372.55 g/mol
LogP3.82
Rot. Bonds1

About (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide

(3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide (PubChem CID 67615881) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide
PubChem CID67615881
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name(3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide
SMILESCC(C)(C)NC(=O)C1CC(=O)C=C2NC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)18-11-14(26)12-19-23(18,5)17-8-10-22(4)9-6-7-16(22)15(17)13-24-19/h12,15-18,24H,6-11,13H2,1-5H3,(H,25,27)/t15-,16-,17-,18?,22-,23-/m0/s1
InChIKeyGCSAWHBKEKIGDK-YFROGSFMSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-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 (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide?
The IUPAC name of (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide (CID 67615881) is (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide.
What is the SMILES notation for (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide?
The canonical SMILES for (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide is CC(C)(C)NC(=O)C1CC(=O)C=C2NC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide?
The InChIKey is GCSAWHBKEKIGDK-YFROGSFMSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)18-11-14(26)12-19-23(18,5)17-8-10-22(4)9-6-7-16(22)15(17)13-24-19/h12,15-18,24H,6-11,13H2,1-5H3,(H,25,27)/t15-,16-,17-,18?,22-,23-/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide?
(3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide has a molecular weight of 372.55 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-9-carboxamide is sourced from PubChem (CID 67615881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).