(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C42H61N3O4 — CID 171378995

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 171378995) has the molecular formula C42H61N3O4 and a molecular weight of 671.97 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 171378995
• Molecular Formula: C42H61N3O4
• Molecular Weight: 671.97 g/mol
• Exact Mass: 671.47
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C(=O)[C@H]5CC[C@H]6[C@@H]7CCC8NC(=O)C=C[C@]8(C)[C@H]7CC[C@]56C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C42H61N3O4/c1-38(2,3)44-36(48)30-12-10-26-25-9-15-33-42(7,29(25)17-20-39(26,30)4)23-19-35(47)45(33)37(49)31-13-11-27-24-8-14-32-41(6,22-18-34(46)43-32)28(24)16-21-40(27,31)5/h18-19,22-33H,8-17,20-21H2,1-7H3,(H,43,46)(H,44,48)/t24-,25-,26-,27-,28-,29-,30+,31+,32?,33+,39-,40-,41+,42+/m0/s1
• InChIKey: SUWLNSNBUGELJP-ZQUBTXQYSA-N
• XLogP: 6.97
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.97
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 171378995) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C(=O)[C@H]5CC[C@H]6[C@@H]7CCC8NC(=O)C=C[C@]8(C)[C@H]7CC[C@]56C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is SUWLNSNBUGELJP-ZQUBTXQYSA-N. The full InChI is InChI=1S/C42H61N3O4/c1-38(2,3)44-36(48)30-12-10-26-25-9-15-33-42(7,29(25)17-20-39(26,30)4)23-19-35(47)45(33)37(49)31-13-11-27-24-8-14-32-41(6,22-18-34(46)43-32)28(24)16-21-40(27,31)5/h18-19,22-33H,8-17,20-21H2,1-7H3,(H,43,46)(H,44,48)/t24-,25-,26-,27-,28-,29-,30+,31+,32?,33+,39-,40-,41+,42+/m0/s1.

What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 671.97 g/mol, XLogP of 6.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 171378995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).