3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid

C31H39N4O4+ — CID 20759093

About 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid

3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid (PubChem CID 20759093) has the molecular formula C31H39N4O4+ and a molecular weight of 531.68 g/mol. Its IUPAC name is 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid
• PubChem CID: 20759093
• Molecular Formula: C31H39N4O4+
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.30
• IUPAC Name: 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid
• SMILES: [H]/N=C(\N)c1cccc(-c2cc3ccc(OCCC(=O)O)cc3n(CCCCC[N+]3=C(C)CCC[C@H]3C)c2=O)c1
• InChI: InChI=1S/C31H38N4O4/c1-21-8-6-9-22(2)34(21)15-4-3-5-16-35-28-20-26(39-17-14-29(36)37)13-12-24(28)19-27(31(35)38)23-10-7-11-25(18-23)30(32)33/h7,10-13,18-21H,3-6,8-9,14-17H2,1-2H3,(H3-,32,33,36,37)/p+1/t21-/m1/s1
• InChIKey: RYEIRCVPVNDIQB-OAQYLSRUSA-O
• XLogP: 5.02
• TPSA: 121.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid?

The IUPAC name of 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid (CID 20759093) is 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid.

What is the SMILES notation for 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid?

The canonical SMILES for 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid is [H]/N=C(\N)c1cccc(-c2cc3ccc(OCCC(=O)O)cc3n(CCCCC[N+]3=C(C)CCC[C@H]3C)c2=O)c1.

What is the InChIKey of 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid?

The InChIKey is RYEIRCVPVNDIQB-OAQYLSRUSA-O. The full InChI is InChI=1S/C31H38N4O4/c1-21-8-6-9-22(2)34(21)15-4-3-5-16-35-28-20-26(39-17-14-29(36)37)13-12-24(28)19-27(31(35)38)23-10-7-11-25(18-23)30(32)33/h7,10-13,18-21H,3-6,8-9,14-17H2,1-2H3,(H3-,32,33,36,37)/p+1/t21-/m1/s1.

What are the key properties of 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid?

3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid has a molecular weight of 531.68 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid is sourced from PubChem (CID 20759093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).