3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride

C27H31ClN6O3 — CID 21250359

About 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride

3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride (PubChem CID 21250359) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride
• PubChem CID: 21250359
• Molecular Formula: C27H31ClN6O3
• Molecular Weight: 523.04 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(-c4c(CC(C)C)ncn4CCC(=O)O)ccc3n(C)c2=O)cc1
• InChI: InChI=1S/C27H30N6O3.ClH/c1-16(2)12-21-25(33(15-30-21)11-10-24(34)35)19-8-9-23-20(14-19)31-22(27(36)32(23)3)13-17-4-6-18(7-5-17)26(28)29;/h4-9,14-16H,10-13H2,1-3H3,(H3,28,29)(H,34,35);1H
• InChIKey: LTWJQEKLMPTAQD-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 139.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.04
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride?

The IUPAC name of 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride (CID 21250359) is 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(-c4c(CC(C)C)ncn4CCC(=O)O)ccc3n(C)c2=O)cc1.

What is the InChIKey of 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride?

The InChIKey is LTWJQEKLMPTAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3.ClH/c1-16(2)12-21-25(33(15-30-21)11-10-24(34)35)19-8-9-23-20(14-19)31-22(27(36)32(23)3)13-17-4-6-18(7-5-17)26(28)29;/h4-9,14-16H,10-13H2,1-3H3,(H3,28,29)(H,34,35);1H.

What are the key properties of 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride?

3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride has a molecular weight of 523.04 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 21250359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).