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

C22H34N2O2 — CID 57185222

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

(3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57185222) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
• PubChem CID: 57185222
• Molecular Formula: C22H34N2O2
• Molecular Weight: 358.53 g/mol
• Exact Mass: 358.26
• IUPAC Name: (3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
• SMILES: CCC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C(C(N)=O)=C[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C22H34N2O2/c1-5-13-6-8-16-14-7-9-18-22(3,17(14)10-11-21(13,16)2)12-15(19(23)25)20(26)24(18)4/h12-14,16-18H,5-11H2,1-4H3,(H2,23,25)/t13?,14-,16-,17+,18?,21+,22+/m0/s1
• InChIKey: CEGJYAXCFFSFLI-LPZVVZNUSA-N
• XLogP: 3.51
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 57185222) is (3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

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

The canonical SMILES for (3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is CCC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C(C(N)=O)=C[C@]4(C)[C@@H]3CC[C@]12C.

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

The InChIKey is CEGJYAXCFFSFLI-LPZVVZNUSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-5-13-6-8-16-14-7-9-18-22(3,17(14)10-11-21(13,16)2)12-15(19(23)25)20(26)24(18)4/h12-14,16-18H,5-11H2,1-4H3,(H2,23,25)/t13?,14-,16-,17+,18?,21+,22+/m0/s1.

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

(3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 358.53 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57185222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).