methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate

C32H31N5O4 — CID 89453419

About methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate

methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate (PubChem CID 89453419) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate
• PubChem CID: 89453419
• Molecular Formula: C32H31N5O4
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.24
• IUPAC Name: methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cc3c(N[C@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2OC)cc1
• InChI: InChI=1S/C32H31N5O4/c1-40-27-16-25-22(15-21(27)18-7-9-20(10-8-18)32(39)41-2)29(33-26-17-37-13-11-19(26)12-14-37)28(31(38)36-25)30-34-23-5-3-4-6-24(23)35-30/h3-10,15-16,19,26H,11-14,17H2,1-2H3,(H,34,35)(H2,33,36,38)/t26-/m0/s1
• InChIKey: JKIWBEFVMOZPLU-SANMLTNESA-N
• XLogP: 5.04
• TPSA: 112.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate?

The IUPAC name of methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate (CID 89453419) is methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate.

What is the SMILES notation for methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate?

The canonical SMILES for methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2cc3c(N[C@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2OC)cc1.

What is the InChIKey of methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate?

The InChIKey is JKIWBEFVMOZPLU-SANMLTNESA-N. The full InChI is InChI=1S/C32H31N5O4/c1-40-27-16-25-22(15-21(27)18-7-9-20(10-8-18)32(39)41-2)29(33-26-17-37-13-11-19(26)12-14-37)28(31(38)36-25)30-34-23-5-3-4-6-24(23)35-30/h3-10,15-16,19,26H,11-14,17H2,1-2H3,(H,34,35)(H2,33,36,38)/t26-/m0/s1.

What are the key properties of methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate?

methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate has a molecular weight of 549.63 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate is sourced from PubChem (CID 89453419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).