1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid

C32H32N2O4 — CID 67493335

IUPAC1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid
SMILESCC(C)c1ccc2c(c1)COC21CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C32H32N2O4/c1-21(2)22-12-13-27-23(18-22)20-38-32(27)14-16-33(17-15-32)19-28-29(31(36)37)25-10-6-7-11-26(25)30(35)34(28)24-8-4-3-5-9-24/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,36,37)
InChIKeyHUNWNPNGXDXHLR-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.83
Rot. Bonds5

About 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid

1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid (PubChem CID 67493335) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid
PubChem CID67493335
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid
SMILESCC(C)c1ccc2c(c1)COC21CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C32H32N2O4/c1-21(2)22-12-13-27-23(18-22)20-38-32(27)14-16-33(17-15-32)19-28-29(31(36)37)25-10-6-7-11-26(25)30(35)34(28)24-8-4-3-5-9-24/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,36,37)
InChIKeyHUNWNPNGXDXHLR-UHFFFAOYSA-N
XLogP5.83
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid (CID 67493335) is 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid is CC(C)c1ccc2c(c1)COC21CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid?
The InChIKey is HUNWNPNGXDXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-21(2)22-12-13-27-23(18-22)20-38-32(27)14-16-33(17-15-32)19-28-29(31(36)37)25-10-6-7-11-26(25)30(35)34(28)24-8-4-3-5-9-24/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,36,37).
What are the key properties of 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid?
1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-3-[(6-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).