3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid

C31H29N5O3 — CID 136599869

About 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid

3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid (PubChem CID 136599869) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid
• PubChem CID: 136599869
• Molecular Formula: C31H29N5O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid
• SMILES: Cc1c(-c2cccc(C(=O)O)c2)ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@H]3CN4CCC3CC4)c12
• InChI: InChI=1S/C31H29N5O3/c1-17-21(19-5-4-6-20(15-19)31(38)39)9-10-24-26(17)28(32-25-16-36-13-11-18(25)12-14-36)27(30(37)35-24)29-33-22-7-2-3-8-23(22)34-29/h2-10,15,18,25H,11-14,16H2,1H3,(H,33,34)(H,38,39)(H2,32,35,37)/t25-/m0/s1
• InChIKey: MYCBCHZGQMQZIS-VWLOTQADSA-N
• XLogP: 5.25
• TPSA: 114.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid?

The IUPAC name of 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid (CID 136599869) is 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid.

What is the SMILES notation for 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid?

The canonical SMILES for 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid is Cc1c(-c2cccc(C(=O)O)c2)ccc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(N[C@H]3CN4CCC3CC4)c12.

What is the InChIKey of 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid?

The InChIKey is MYCBCHZGQMQZIS-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-17-21(19-5-4-6-20(15-19)31(38)39)9-10-24-26(17)28(32-25-16-36-13-11-18(25)12-14-36)27(30(37)35-24)29-33-22-7-2-3-8-23(22)34-29/h2-10,15,18,25H,11-14,16H2,1H3,(H,33,34)(H,38,39)(H2,32,35,37)/t25-/m0/s1.

What are the key properties of 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid?

3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid has a molecular weight of 519.61 g/mol, XLogP of 5.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-5-methyl-2-oxo-1H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 136599869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).