3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C29H25ClN2O4 — CID 67493231

IUPAC3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC3(CC2)OCc2ccc(Cl)cc23)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C29H25ClN2O4/c30-20-11-10-19-18-36-29(24(19)16-20)12-14-31(15-13-29)17-25-26(28(34)35)22-8-4-5-9-23(22)27(33)32(25)21-6-2-1-3-7-21/h1-11,16H,12-15,17-18H2,(H,34,35)
InChIKeyRCTLGSQNBZFTHO-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.36
Rot. Bonds4

About 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67493231) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67493231
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC3(CC2)OCc2ccc(Cl)cc23)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C29H25ClN2O4/c30-20-11-10-19-18-36-29(24(19)16-20)12-14-31(15-13-29)17-25-26(28(34)35)22-8-4-5-9-23(22)27(33)32(25)21-6-2-1-3-7-21/h1-11,16H,12-15,17-18H2,(H,34,35)
InChIKeyRCTLGSQNBZFTHO-UHFFFAOYSA-N
XLogP5.36
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67493231) is 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCC3(CC2)OCc2ccc(Cl)cc23)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is RCTLGSQNBZFTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c30-20-11-10-19-18-36-29(24(19)16-20)12-14-31(15-13-29)17-25-26(28(34)35)22-8-4-5-9-23(22)27(33)32(25)21-6-2-1-3-7-21/h1-11,16H,12-15,17-18H2,(H,34,35).
What are the key properties of 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 500.98 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).