(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C35H42N4O2 — CID 69053946

About (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 69053946) has the molecular formula C35H42N4O2 and a molecular weight of 550.75 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 69053946
• Molecular Formula: C35H42N4O2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.33
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• SMILES: CC1=C2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C(=O)NCc4nc5ccccc5n4-c4ccccc4)CC[C@H]3[C@@H]2C1
• InChI: InChI=1S/C35H42N4O2/c1-22-20-24-25-14-15-27(34(25,2)18-16-26(24)35(3)19-17-31(40)38(4)32(22)35)33(41)36-21-30-37-28-12-8-9-13-29(28)39(30)23-10-6-5-7-11-23/h5-13,24-27H,14-21H2,1-4H3,(H,36,41)/t24-,25-,26+,27?,34-,35+/m0/s1
• InChIKey: OOMMYOGRJDWMQX-PSSQLLDJSA-N
• XLogP: 6.64
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 69053946) is (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CC1=C2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C(=O)NCc4nc5ccccc5n4-c4ccccc4)CC[C@H]3[C@@H]2C1.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is OOMMYOGRJDWMQX-PSSQLLDJSA-N. The full InChI is InChI=1S/C35H42N4O2/c1-22-20-24-25-14-15-27(34(25,2)18-16-26(24)35(3)19-17-31(40)38(4)32(22)35)33(41)36-21-30-37-28-12-8-9-13-29(28)39(30)23-10-6-5-7-11-23/h5-13,24-27H,14-21H2,1-4H3,(H,36,41)/t24-,25-,26+,27?,34-,35+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[(1-phenylbenzimidazol-2-yl)methyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 69053946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).