8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C27H24ClN3O4 — CID 67492952

IUPAC8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12
InChIInChI=1S/C27H24ClN3O4/c28-21-8-4-7-20-23(21)25(32)31(19-5-2-1-3-6-19)22(24(20)26(33)34)17-30-15-11-27(35,12-16-30)18-9-13-29-14-10-18/h1-10,13-14,35H,11-12,15-17H2,(H,33,34)
InChIKeyQZAFORMTOIQVBX-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.22
Rot. Bonds5

About 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67492952) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67492952
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Name8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12
InChIInChI=1S/C27H24ClN3O4/c28-21-8-4-7-20-23(21)25(32)31(19-5-2-1-3-6-19)22(24(20)26(33)34)17-30-15-11-27(35,12-16-30)18-9-13-29-14-10-18/h1-10,13-14,35H,11-12,15-17H2,(H,33,34)
InChIKeyQZAFORMTOIQVBX-UHFFFAOYSA-N
XLogP4.22
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67492952) is 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCC(O)(c3ccncc3)CC2)n(-c2ccccc2)c(=O)c2c(Cl)cccc12.
What is the InChIKey of 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is QZAFORMTOIQVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c28-21-8-4-7-20-23(21)25(32)31(19-5-2-1-3-6-19)22(24(20)26(33)34)17-30-15-11-27(35,12-16-30)18-9-13-29-14-10-18/h1-10,13-14,35H,11-12,15-17H2,(H,33,34).
What are the key properties of 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 489.96 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).