(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C24H36N2O — CID 91401858

About (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 91401858) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 91401858
• Molecular Formula: C24H36N2O
• Molecular Weight: 368.57 g/mol
• Exact Mass: 368.28
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=C3CCNCC3)CC[C@@H]12
• InChI: InChI=1S/C24H36N2O/c1-23-12-8-20-17(4-7-21-24(20,2)13-9-22(27)26(21)3)19(23)6-5-18(23)16-10-14-25-15-11-16/h9,13,17,19-21,25H,4-8,10-12,14-15H2,1-3H3/t17-,19-,20+,21?,23+,24+/m0/s1
• InChIKey: WAGLLVVUTXWCEI-KEMSCTOFSA-N
• XLogP: 4.31
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 91401858) is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=C3CCNCC3)CC[C@@H]12.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?

The InChIKey is WAGLLVVUTXWCEI-KEMSCTOFSA-N. The full InChI is InChI=1S/C24H36N2O/c1-23-12-8-20-17(4-7-21-24(20,2)13-9-22(27)26(21)3)19(23)6-5-18(23)16-10-14-25-15-11-16/h9,13,17,19-21,25H,4-8,10-12,14-15H2,1-3H3/t17-,19-,20+,21?,23+,24+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 368.57 g/mol, XLogP of 4.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 91401858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).