3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C31H33N3O3 — CID 67132795

IUPAC3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCCC(O)C2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C31H33N3O3/c1-2-27(22-12-5-3-6-13-22)32-30(36)29-25-17-9-10-18-26(25)31(37)34(23-14-7-4-8-15-23)28(29)21-33-19-11-16-24(35)20-33/h3-10,12-15,17-18,24,27,35H,2,11,16,19-21H2,1H3,(H,32,36)/t24?,27-/m0/s1
InChIKeyWBTVMAMGNZZQCP-WKDCXCOVSA-N
MW495.62 g/mol
LogP4.83
Rot. Bonds7

About 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 67132795) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID67132795
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCCC(O)C2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C31H33N3O3/c1-2-27(22-12-5-3-6-13-22)32-30(36)29-25-17-9-10-18-26(25)31(37)34(23-14-7-4-8-15-23)28(29)21-33-19-11-16-24(35)20-33/h3-10,12-15,17-18,24,27,35H,2,11,16,19-21H2,1H3,(H,32,36)/t24?,27-/m0/s1
InChIKeyWBTVMAMGNZZQCP-WKDCXCOVSA-N
XLogP4.83
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992
3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42630029
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143406
3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 140537482
1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide
CID 42630272
3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141687
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42629549
ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate
CID 42630522
tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate
CID 67132828
2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide
CID 67132949
3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141556

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 67132795) is 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCCC(O)C2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is WBTVMAMGNZZQCP-WKDCXCOVSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-2-27(22-12-5-3-6-13-22)32-30(36)29-25-17-9-10-18-26(25)31(37)34(23-14-7-4-8-15-23)28(29)21-33-19-11-16-24(35)20-33/h3-10,12-15,17-18,24,27,35H,2,11,16,19-21H2,1H3,(H,32,36)/t24?,27-/m0/s1.
What are the key properties of 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 67132795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).