(1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C26H32ClN3O — CID 11655050

About (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 11655050) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 11655050
• Molecular Formula: C26H32ClN3O
• Molecular Weight: 438.02 g/mol
• Exact Mass: 437.22
• IUPAC Name: (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)C=C[C@]2(C)C3CC[C@]4(C)[C@@H](c5nc6ccc(Cl)cc6[nH]5)CC[C@H]4C3CC[C@@H]12
• InChI: InChI=1S/C26H32ClN3O/c1-25-12-10-18-16(5-9-22-26(18,2)13-11-23(31)30(22)3)17(25)6-7-19(25)24-28-20-8-4-15(27)14-21(20)29-24/h4,8,11,13-14,16-19,22H,5-7,9-10,12H2,1-3H3,(H,28,29)/t16?,17-,18?,19+,22+,25-,26+/m0/s1
• InChIKey: CIXDGIBWIOOCDD-WQOSWHNMSA-N
• XLogP: 5.94
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.02
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 11655050) is (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@]2(C)C3CC[C@]4(C)[C@@H](c5nc6ccc(Cl)cc6[nH]5)CC[C@H]4C3CC[C@@H]12.

What is the InChIKey of (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is CIXDGIBWIOOCDD-WQOSWHNMSA-N. The full InChI is InChI=1S/C26H32ClN3O/c1-25-12-10-18-16(5-9-22-26(18,2)13-11-23(31)30(22)3)17(25)6-7-19(25)24-28-20-8-4-15(27)14-21(20)29-24/h4,8,11,13-14,16-19,22H,5-7,9-10,12H2,1-3H3,(H,28,29)/t16?,17-,18?,19+,22+,25-,26+/m0/s1.

What are the key properties of (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

(1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 438.02 g/mol, XLogP of 5.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,5aR,9aR,11aS)-1-(6-chloro-1H-benzimidazol-2-yl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 11655050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).