(3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C28H47N3O4 — CID 67795653

About (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67795653) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 67795653
• Molecular Formula: C28H47N3O4
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.36
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• SMILES: CCNC(=O)N(CCCOCC)C(=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C28H47N3O4/c1-6-29-26(34)31(17-8-18-35-7-2)25(33)22-11-10-20-19-9-12-23-28(4,16-14-24(32)30(23)5)21(19)13-15-27(20,22)3/h19-23H,6-18H2,1-5H3,(H,29,34)/t19-,20-,21+,22?,23?,27-,28+/m0/s1
• InChIKey: JGEXABQOHWJXFE-TYTRHEIMSA-N
• XLogP: 4.45
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 67795653) is (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

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

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CCNC(=O)N(CCCOCC)C(=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.

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

The InChIKey is JGEXABQOHWJXFE-TYTRHEIMSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-6-29-26(34)31(17-8-18-35-7-2)25(33)22-11-10-20-19-9-12-23-28(4,16-14-24(32)30(23)5)21(19)13-15-27(20,22)3/h19-23H,6-18H2,1-5H3,(H,29,34)/t19-,20-,21+,22?,23?,27-,28+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 489.70 g/mol, XLogP of 4.45, 7 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)-N-(3-ethoxypropyl)-N-(ethylcarbamoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67795653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).