1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C31H38N4O3 — CID 126544920

About 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 126544920) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

• Compound Name: 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• PubChem CID: 126544920
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• SMILES: C=C(OC(C)(C)C)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1CCCCO)c1cnccc12
• InChI: InChI=1S/C31H38N4O3/c1-22(38-30(2,3)4)34-16-13-31(14-17-34)26-12-15-32-20-28(26)35(29(31)37)21-27-25(11-7-8-18-36)24-10-6-5-9-23(24)19-33-27/h5-6,9-10,12,15,19-20,36H,1,7-8,11,13-14,16-18,21H2,2-4H3
• InChIKey: WZHVIGWPQIUBRW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The IUPAC name of 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 126544920) is 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

What is the SMILES notation for 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The canonical SMILES for 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is C=C(OC(C)(C)C)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1CCCCO)c1cnccc12.

What is the InChIKey of 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The InChIKey is WZHVIGWPQIUBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-22(38-30(2,3)4)34-16-13-31(14-17-34)26-12-15-32-20-28(26)35(29(31)37)21-27-25(11-7-8-18-36)24-10-6-5-9-23(24)19-33-27/h5-6,9-10,12,15,19-20,36H,1,7-8,11,13-14,16-18,21H2,2-4H3.

What are the key properties of 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 514.67 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 126544920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).