4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

C₃₀H₃₀N₄O₄ — CID 130249675

About 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 130249675) has the molecular formula C₃₀H₃₀N₄O₄ and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 130249675
• Molecular Formula: C₃₀H₃₀N₄O₄
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
• SMILES: C=CC(=O)N(C)Cc1cc2cc(C3CC3)ccc2c(=O)n1-c1cccc(-c2cc(C(N)=O)n(C)c2)c1CO
• InChI: InChI=1S/C30H30N4O4/c1-4-28(36)33(3)16-22-13-20-12-19(18-8-9-18)10-11-24(20)30(38)34(22)26-7-5-6-23(25(26)17-35)21-14-27(29(31)37)32(2)15-21/h4-7,10-15,18,35H,1,8-9,16-17H2,2-3H3,(H2,31,37)
• InChIKey: BRPWUCFQHFYBRZ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 110.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 130249675) is 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is C=CC(=O)N(C)Cc1cc2cc(C3CC3)ccc2c(=O)n1-c1cccc(-c2cc(C(N)=O)n(C)c2)c1CO.

What is the InChIKey of 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is BRPWUCFQHFYBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-4-28(36)33(3)16-22-13-20-12-19(18-8-9-18)10-11-24(20)30(38)34(22)26-7-5-6-23(25(26)17-35)21-14-27(29(31)37)32(2)15-21/h4-7,10-15,18,35H,1,8-9,16-17H2,2-3H3,(H2,31,37).

What are the key properties of 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?

4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-cyclopropyl-3-[[methyl(prop-2-enoyl)amino]methyl]-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130249675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130249675 — identifiers, structure, computed properties (public domain)

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