ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate

C31H37N5O4 — CID 21250281

About ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate

ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate (PubChem CID 21250281) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate
• PubChem CID: 21250281
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate
• SMILES: [H]/N=C(\N)c1ccc(Cc2nc3cc(C4(N(C(=O)CCC(=O)OCC)C5CCCC5)CC4)ccc3n(C)c2=O)cc1
• InChI: InChI=1S/C31H37N5O4/c1-3-40-28(38)15-14-27(37)36(23-6-4-5-7-23)31(16-17-31)22-12-13-26-24(19-22)34-25(30(39)35(26)2)18-20-8-10-21(11-9-20)29(32)33/h8-13,19,23H,3-7,14-18H2,1-2H3,(H3,32,33)
• InChIKey: YBLHADNVJQAWHX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
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 ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate (CID 21250281) is ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(Cc2nc3cc(C4(N(C(=O)CCC(=O)OCC)C5CCCC5)CC4)ccc3n(C)c2=O)cc1.

What is the InChIKey of ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate?

The InChIKey is YBLHADNVJQAWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-3-40-28(38)15-14-27(37)36(23-6-4-5-7-23)31(16-17-31)22-12-13-26-24(19-22)34-25(30(39)35(26)2)18-20-8-10-21(11-9-20)29(32)33/h8-13,19,23H,3-7,14-18H2,1-2H3,(H3,32,33).

What are the key properties of ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate?

ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate has a molecular weight of 543.67 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate is sourced from PubChem (CID 21250281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).