4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid

C31H42N8O2 — CID 156690269

About 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid

4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid (PubChem CID 156690269) has the molecular formula C31H42N8O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid
• PubChem CID: 156690269
• Molecular Formula: C31H42N8O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.34
• IUPAC Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid
• SMILES: Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2nc3ccccc3n2C)C(=O)O)n1
• InChI: InChI=1S/C31H42N8O2/c1-22-21-23(2)39(36-22)20-19-38(17-7-6-10-25-14-13-24-9-8-16-32-29(24)33-25)18-15-27(30(40)41)35-31-34-26-11-4-5-12-28(26)37(31)3/h4-5,11-14,21,27H,6-10,15-20H2,1-3H3,(H,32,33)(H,34,35)(H,40,41)
• InChIKey: AJHDJIVOXIUGCJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 113.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid?

The IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid (CID 156690269) is 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid.

What is the SMILES notation for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid?

The canonical SMILES for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid is Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2nc3ccccc3n2C)C(=O)O)n1.

What is the InChIKey of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid?

The InChIKey is AJHDJIVOXIUGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O2/c1-22-21-23(2)39(36-22)20-19-38(17-7-6-10-25-14-13-24-9-8-16-32-29(24)33-25)18-15-27(30(40)41)35-31-34-26-11-4-5-12-28(26)37(31)3/h4-5,11-14,21,27H,6-10,15-20H2,1-3H3,(H,32,33)(H,34,35)(H,40,41).

What are the key properties of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid?

4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid has a molecular weight of 558.73 g/mol, XLogP of 4.42, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylbenzimidazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 156690269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).