(3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C27H43N3O3S — CID 57043442

About (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 57043442) has the molecular formula C27H43N3O3S and a molecular weight of 489.73 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 57043442
• Molecular Formula: C27H43N3O3S
• Molecular Weight: 489.73 g/mol
• Exact Mass: 489.30
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• SMILES: CCNC(=S)N(CCCOCC)C(=O)C1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C27H43N3O3S/c1-5-28-25(34)30(16-7-17-33-6-2)24(32)21-10-9-19-18-8-11-22-27(4,15-13-23(31)29-22)20(18)12-14-26(19,21)3/h13,15,18-22H,5-12,14,16-17H2,1-4H3,(H,28,34)(H,29,31)/t18-,19-,20+,21?,22?,26-,27+/m0/s1
• InChIKey: WYHCPNPJSBDRMI-QNEMDCJTSA-N
• XLogP: 4.05
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.73
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 57043442) is (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is CCNC(=S)N(CCCOCC)C(=O)C1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is WYHCPNPJSBDRMI-QNEMDCJTSA-N. The full InChI is InChI=1S/C27H43N3O3S/c1-5-28-25(34)30(16-7-17-33-6-2)24(32)21-10-9-19-18-8-11-22-27(4,15-13-23(31)29-22)20(18)12-14-26(19,21)3/h13,15,18-22H,5-12,14,16-17H2,1-4H3,(H,28,34)(H,29,31)/t18-,19-,20+,21?,22?,26-,27+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

(3aS,3bS,9aR,9bR,11aS)-N-(3-ethoxypropyl)-N-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 489.73 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 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-(ethylcarbamothioyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 57043442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).