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

C32H34N4O5 — CID 148650104

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

propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 148650104) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
• PubChem CID: 148650104
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCC)cc1
• InChI: InChI=1S/C32H34N4O5/c1-4-14-41-32(39)29-23(12-13-26(36-29)31(38)35-18-20-6-7-20)24-17-28(40-3)21(5-2)16-25(24)27(37)15-19-8-10-22(11-9-19)30(33)34/h5,8-13,16-17,20H,2,4,6-7,14-15,18H2,1,3H3,(H3,33,34)(H,35,38)
• InChIKey: NLTIBPBHHVDMTG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 144.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.82
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 propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The IUPAC name of propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 148650104) is propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

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

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

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

The InChIKey is NLTIBPBHHVDMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-4-14-41-32(39)29-23(12-13-26(36-29)31(38)35-18-20-6-7-20)24-17-28(40-3)21(5-2)16-25(24)27(37)15-19-8-10-22(11-9-19)30(33)34/h5,8-13,16-17,20H,2,4,6-7,14-15,18H2,1,3H3,(H3,33,34)(H,35,38).

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

propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 4.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 148650104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).