methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate

C25H29N7O4 — CID 10141266

About methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate

methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate (PubChem CID 10141266) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate
• PubChem CID: 10141266
• Molecular Formula: C25H29N7O4
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.23
• IUPAC Name: methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cc(N)cc(C(=O)OC)c3)[nH]nc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C25H29N7O4/c1-13(2)30-24-22(34)19(11-20(33)29-12-14-4-6-15(7-5-14)23(27)28)21(31-32-24)16-8-17(25(35)36-3)10-18(26)9-16/h4-10,13H,11-12,26H2,1-3H3,(H3,27,28)(H,29,33)(H,30,32)(H,31,34)
• InChIKey: GPTZJPWAWCJWHR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 189.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate?

The IUPAC name of methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate (CID 10141266) is methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate.

What is the SMILES notation for methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate?

The canonical SMILES for methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cc(N)cc(C(=O)OC)c3)[nH]nc(NC(C)C)c2=O)cc1.

What is the InChIKey of methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate?

The InChIKey is GPTZJPWAWCJWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-13(2)30-24-22(34)19(11-20(33)29-12-14-4-6-15(7-5-14)23(27)28)21(31-32-24)16-8-17(25(35)36-3)10-18(26)9-16/h4-10,13H,11-12,26H2,1-3H3,(H3,27,28)(H,29,33)(H,30,32)(H,31,34).

What are the key properties of methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate?

methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate has a molecular weight of 491.55 g/mol, XLogP of 1.77, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-5-[5-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-oxo-3-(propan-2-ylamino)-1H-pyridazin-6-yl]benzoate is sourced from PubChem (CID 10141266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).