(3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one

C25H34N2O — CID 67875226

About (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one (PubChem CID 67875226) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 67875226
• Molecular Formula: C25H34N2O
• Molecular Weight: 378.56 g/mol
• Exact Mass: 378.27
• IUPAC Name: (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
• SMILES: C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=Cc3ccc(N)cc3)CC[C@@H]12
• InChI: InChI=1S/C25H34N2O/c1-24-13-11-21-19(8-10-22-25(21,2)14-12-23(28)27-22)20(24)9-5-17(24)15-16-3-6-18(26)7-4-16/h3-4,6-7,15,19-22H,5,8-14,26H2,1-2H3,(H,27,28)/t19-,20-,21-,22+,24+,25+/m0/s1
• InChIKey: RAEYCADCNJUQRB-JKNIEJROSA-N
• XLogP: 5.17
• TPSA: 55.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one (CID 67875226) is (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one is C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=Cc3ccc(N)cc3)CC[C@@H]12.

What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?

The InChIKey is RAEYCADCNJUQRB-JKNIEJROSA-N. The full InChI is InChI=1S/C25H34N2O/c1-24-13-11-21-19(8-10-22-25(21,2)14-12-23(28)27-22)20(24)9-5-17(24)15-16-3-6-18(26)7-4-16/h3-4,6-7,15,19-22H,5,8-14,26H2,1-2H3,(H,27,28)/t19-,20-,21-,22+,24+,25+/m0/s1.

What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one?

(3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one has a molecular weight of 378.56 g/mol, XLogP of 5.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,5aR,9aR,9bS,11aS)-1-[(4-aminophenyl)methylidene]-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67875226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).