4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one

C32H27Cl2N7O — CID 89453752

About 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one

4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one (PubChem CID 89453752) has the molecular formula C32H27Cl2N7O and a molecular weight of 596.52 g/mol. Its IUPAC name is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one
• PubChem CID: 89453752
• Molecular Formula: C32H27Cl2N7O
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.17
• IUPAC Name: 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one
• SMILES: O=c1[nH]c2cc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C32H27Cl2N7O/c33-19-5-6-20(23(34)13-19)21-14-22-26(15-28(21)41-12-9-35-17-41)39-32(42)29(31-37-24-3-1-2-4-25(24)38-31)30(22)36-27-16-40-10-7-18(27)8-11-40/h1-6,9,12-15,17-18,27H,7-8,10-11,16H2,(H,37,38)(H2,36,39,42)/t27-/m0/s1
• InChIKey: VFQGLVXUKPPART-MHZLTWQESA-N
• XLogP: 6.74
• TPSA: 94.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one?

The IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one (CID 89453752) is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one.

What is the SMILES notation for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one?

The canonical SMILES for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one is O=c1[nH]c2cc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1.

What is the InChIKey of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one?

The InChIKey is VFQGLVXUKPPART-MHZLTWQESA-N. The full InChI is InChI=1S/C32H27Cl2N7O/c33-19-5-6-20(23(34)13-19)21-14-22-26(15-28(21)41-12-9-35-17-41)39-32(42)29(31-37-24-3-1-2-4-25(24)38-31)30(22)36-27-16-40-10-7-18(27)8-11-40/h1-6,9,12-15,17-18,27H,7-8,10-11,16H2,(H,37,38)(H2,36,39,42)/t27-/m0/s1.

What are the key properties of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one?

4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one has a molecular weight of 596.52 g/mol, XLogP of 6.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-(2,4-dichlorophenyl)-7-imidazol-1-yl-1H-quinolin-2-one is sourced from PubChem (CID 89453752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).