N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide

C37H55N3O2 — CID 44596885

About N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide

N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide (PubChem CID 44596885) has the molecular formula C37H55N3O2 and a molecular weight of 573.87 g/mol. Its IUPAC name is N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide.

Molecular Properties

• Compound Name: N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide
• PubChem CID: 44596885
• Molecular Formula: C37H55N3O2
• Molecular Weight: 573.87 g/mol
• Exact Mass: 573.43
• IUPAC Name: N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide
• SMILES: CCCCCCCCCCN(C(=O)c1ccc(C#N)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H55N3O2/c1-5-6-7-8-9-10-11-12-25-40(35(42)28-15-13-27(26-38)14-16-28)33-20-18-30-29-17-19-32-36(2,24-22-34(41)39(32)4)31(29)21-23-37(30,33)3/h13-16,29-33H,5-12,17-25H2,1-4H3/t29-,30-,31-,32+,33-,36+,37-/m0/s1
• InChIKey: ZYCVNYWYHVELLK-JZUUMFCRSA-N
• XLogP: 8.37
• TPSA: 64.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.87
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide?

The IUPAC name of N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide (CID 44596885) is N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide.

What is the SMILES notation for N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide?

The canonical SMILES for N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide is CCCCCCCCCCN(C(=O)c1ccc(C#N)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide?

The InChIKey is ZYCVNYWYHVELLK-JZUUMFCRSA-N. The full InChI is InChI=1S/C37H55N3O2/c1-5-6-7-8-9-10-11-12-25-40(35(42)28-15-13-27(26-38)14-16-28)33-20-18-30-29-17-19-32-36(2,24-22-34(41)39(32)4)31(29)21-23-37(30,33)3/h13-16,29-33H,5-12,17-25H2,1-4H3/t29-,30-,31-,32+,33-,36+,37-/m0/s1.

What are the key properties of N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide?

N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide has a molecular weight of 573.87 g/mol, XLogP of 8.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-cyano-N-decylbenzamide is sourced from PubChem (CID 44596885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).