3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide

C31H33N3O5 — CID 68720658

IUPAC3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide
SMILESNC(=O)CCc1ccccc1.O=C(O)c1c(CN2CCC(O)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H22N2O4.C9H11NO/c25-16-10-12-23(13-11-16)14-19-20(22(27)28)17-8-4-5-9-18(17)21(26)24(19)15-6-2-1-3-7-15;10-9(11)7-6-8-4-2-1-3-5-8/h1-9,16,25H,10-14H2,(H,27,28);1-5H,6-7H2,(H2,10,11)
InChIKeyWFVFWCRSROCRPE-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.75
Rot. Bonds7

About 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide

3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide (PubChem CID 68720658) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide.

Molecular Properties

Compound Name3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide
PubChem CID68720658
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide
SMILESNC(=O)CCc1ccccc1.O=C(O)c1c(CN2CCC(O)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H22N2O4.C9H11NO/c25-16-10-12-23(13-11-16)14-19-20(22(27)28)17-8-4-5-9-18(17)21(26)24(19)15-6-2-1-3-7-15;10-9(11)7-6-8-4-2-1-3-5-8/h1-9,16,25H,10-14H2,(H,27,28);1-5H,6-7H2,(H2,10,11)
InChIKeyWFVFWCRSROCRPE-UHFFFAOYSA-N
XLogP3.75
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493029
3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492791
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492716
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493261
2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid
CID 67493036
1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
CID 67492908
3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492769
2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
CID 67493153
2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid
CID 67493112
3-[[3-(4-fluorophenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493071
3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide?
The IUPAC name of 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide (CID 68720658) is 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide.
What is the SMILES notation for 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide?
The canonical SMILES for 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide is NC(=O)CCc1ccccc1.O=C(O)c1c(CN2CCC(O)CC2)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide?
The InChIKey is WFVFWCRSROCRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4.C9H11NO/c25-16-10-12-23(13-11-16)14-19-20(22(27)28)17-8-4-5-9-18(17)21(26)24(19)15-6-2-1-3-7-15;10-9(11)7-6-8-4-2-1-3-5-8/h1-9,16,25H,10-14H2,(H,27,28);1-5H,6-7H2,(H2,10,11).
What are the key properties of 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide?
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide has a molecular weight of 527.62 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide is sourced from PubChem (CID 68720658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).