(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one

C27H34N2O — CID 46202699

About (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one (PubChem CID 46202699) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 46202699
• Molecular Formula: C27H34N2O
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.27
• IUPAC Name: (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
• SMILES: Cc1ccncc1C1=CC[C@H]2[C@@H]3CC=C4N(C5CC5)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H34N2O/c1-17-12-15-28-16-20(17)22-8-7-21-19-6-9-24-27(3,23(19)10-13-26(21,22)2)14-11-25(30)29(24)18-4-5-18/h8-9,12,15-16,18-19,21,23H,4-7,10-11,13-14H2,1-3H3/t19-,21-,23-,26-,27+/m0/s1
• InChIKey: MQAXGIOMCGBZBH-AMOYZJMOSA-N
• XLogP: 5.90
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one (CID 46202699) is (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one.

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

The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one is Cc1ccncc1C1=CC[C@H]2[C@@H]3CC=C4N(C5CC5)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is MQAXGIOMCGBZBH-AMOYZJMOSA-N. The full InChI is InChI=1S/C27H34N2O/c1-17-12-15-28-16-20(17)22-8-7-21-19-6-9-24-27(3,23(19)10-13-26(21,22)2)14-11-25(30)29(24)18-4-5-18/h8-9,12,15-16,18-19,21,23H,4-7,10-11,13-14H2,1-3H3/t19-,21-,23-,26-,27+/m0/s1.

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

(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one has a molecular weight of 402.58 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 46202699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).