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

C27H25N3O4 — CID 67492769

IUPAC3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(O)(c3ccccn3)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H25N3O4/c31-25-21-11-5-4-10-20(21)24(26(32)33)22(30(25)19-8-2-1-3-9-19)18-29-16-13-27(34,14-17-29)23-12-6-7-15-28-23/h1-12,15,34H,13-14,16-18H2,(H,32,33)
InChIKeyIRPAUPDKWSWCBA-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.57
Rot. Bonds5

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

3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67492769) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67492769
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(O)(c3ccccn3)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H25N3O4/c31-25-21-11-5-4-10-20(21)24(26(32)33)22(30(25)19-8-2-1-3-9-19)18-29-16-13-27(34,14-17-29)23-12-6-7-15-28-23/h1-12,15,34H,13-14,16-18H2,(H,32,33)
InChIKeyIRPAUPDKWSWCBA-UHFFFAOYSA-N
XLogP3.57
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67492769) is 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCC(O)(c3ccccn3)CC2)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is IRPAUPDKWSWCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-25-21-11-5-4-10-20(21)24(26(32)33)22(30(25)19-8-2-1-3-9-19)18-29-16-13-27(34,14-17-29)23-12-6-7-15-28-23/h1-12,15,34H,13-14,16-18H2,(H,32,33).
What are the key properties of 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).