Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C₂₉H₂₉N₅O₅ — CID 118878578

About Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 118878578) has the molecular formula C₂₉H₂₉N₅O₅ and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
• PubChem CID: 118878578
• Molecular Formula: C₂₉H₂₉N₅O₅
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC)cc1
• InChI: InChI=1S/C29H29N5O5/c1-4-17-13-22(27(35)33-19-9-7-18(8-10-19)26(30)31)21(14-24(17)38-2)20-11-12-23(34-25(20)29(37)39-3)28(36)32-15-16-5-6-16/h4,7-14,16H,1,5-6,15H2,2-3H3,(H3,30,31)(H,32,36)(H,33,35)
• InChIKey: IYSMVYUTCNEQAS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 156.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
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 Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The IUPAC name of Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 118878578) is methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

What is the SMILES notation for Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The canonical SMILES for Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC)cc1.

What is the InChIKey of Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The InChIKey is IYSMVYUTCNEQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-4-17-13-22(27(35)33-19-9-7-18(8-10-19)26(30)31)21(14-24(17)38-2)20-11-12-23(34-25(20)29(37)39-3)28(36)32-15-16-5-6-16/h4,7-14,16H,1,5-6,15H2,2-3H3,(H3,30,31)(H,32,36)(H,33,35).

What are the key properties of Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 3.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 118878578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118878578 — identifiers, structure, computed properties (public domain)

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