4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid

C33H29N7O3 — CID 89453308

About 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid

4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid (PubChem CID 89453308) has the molecular formula C33H29N7O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid
• PubChem CID: 89453308
• Molecular Formula: C33H29N7O3
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.23
• IUPAC Name: 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cc3c(N[C@@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2-n2ccnc2)cc1
• InChI: InChI=1S/C33H29N7O3/c41-32-29(31-36-24-3-1-2-4-25(24)37-31)30(35-27-17-39-12-9-20(27)10-13-39)23-15-22(19-5-7-21(8-6-19)33(42)43)28(16-26(23)38-32)40-14-11-34-18-40/h1-8,11,14-16,18,20,27H,9-10,12-13,17H2,(H,36,37)(H,42,43)(H2,35,38,41)/t27-/m1/s1
• InChIKey: DNERRBZQIWXNHL-HHHXNRCGSA-N
• XLogP: 5.13
• TPSA: 131.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid?

The IUPAC name of 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid (CID 89453308) is 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid?

The canonical SMILES for 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid is O=C(O)c1ccc(-c2cc3c(N[C@@H]4CN5CCC4CC5)c(-c4nc5ccccc5[nH]4)c(=O)[nH]c3cc2-n2ccnc2)cc1.

What is the InChIKey of 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid?

The InChIKey is DNERRBZQIWXNHL-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H29N7O3/c41-32-29(31-36-24-3-1-2-4-25(24)37-31)30(35-27-17-39-12-9-20(27)10-13-39)23-15-22(19-5-7-21(8-6-19)33(42)43)28(16-26(23)38-32)40-14-11-34-18-40/h1-8,11,14-16,18,20,27H,9-10,12-13,17H2,(H,36,37)(H,42,43)(H2,35,38,41)/t27-/m1/s1.

What are the key properties of 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid?

4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid has a molecular weight of 571.64 g/mol, XLogP of 5.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-imidazol-1-yl-2-oxo-1H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 89453308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).