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

C₃₁H₃₀N₄O₄ — CID 130249509

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

4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 130249509) has the molecular formula C₃₁H₃₀N₄O₄ and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 130249509
• Molecular Formula: C₃₁H₃₀N₄O₄
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: 4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
• SMILES: CC#CC(=O)N(C)Cc1cc2cc(C3CC3)ccc2c(=O)n1-c1cccc(-c2cc(C(N)=O)n(C)c2)c1CO
• InChI: InChI=1S/C31H30N4O4/c1-4-6-29(37)34(3)17-23-14-21-13-20(19-9-10-19)11-12-25(21)31(39)35(23)27-8-5-7-24(26(27)18-36)22-15-28(30(32)38)33(2)16-22/h5,7-8,11-16,19,36H,9-10,17-18H2,1-3H3,(H2,32,38)
• InChIKey: LFVWLWCFTGSBFM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 110.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 130249509) is 4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for 4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is CC#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-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is LFVWLWCFTGSBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-4-6-29(37)34(3)17-23-14-21-13-20(19-9-10-19)11-12-25(21)31(39)35(23)27-8-5-7-24(26(27)18-36)22-15-28(30(32)38)33(2)16-22/h5,7-8,11-16,19,36H,9-10,17-18H2,1-3H3,(H2,32,38).

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

4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[[but-2-ynoyl(methyl)amino]methyl]-6-cyclopropyl-1-oxoisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130249509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130249509 — identifiers, structure, computed properties (public domain)

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