1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide

C37H35N7O3 — CID 67132636

IUPAC1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCC(c3nc(-c4cnccn4)no3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C37H35N7O3/c1-2-30(25-11-5-3-6-12-25)40-35(45)33-28-15-9-10-16-29(28)37(46)44(27-13-7-4-8-14-27)32(33)24-43-21-17-26(18-22-43)36-41-34(42-47-36)31-23-38-19-20-39-31/h3-16,19-20,23,26,30H,2,17-18,21-22,24H2,1H3,(H,40,45)/t30-/m0/s1
InChIKeyCWUVJKQVUSNHSG-PMERELPUSA-N
MW625.73 g/mol
LogP6.09
Rot. Bonds9

About 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide

1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide (PubChem CID 67132636) has the molecular formula C37H35N7O3 and a molecular weight of 625.73 g/mol. Its IUPAC name is 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide
PubChem CID67132636
Molecular FormulaC37H35N7O3
Molecular Weight625.73 g/mol
Exact Mass625.28
IUPAC Name1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCC(c3nc(-c4cnccn4)no3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C37H35N7O3/c1-2-30(25-11-5-3-6-12-25)40-35(45)33-28-15-9-10-16-29(28)37(46)44(27-13-7-4-8-14-27)32(33)24-43-21-17-26(18-22-43)36-41-34(42-47-36)31-23-38-19-20-39-31/h3-16,19-20,23,26,30H,2,17-18,21-22,24H2,1H3,(H,40,45)/t30-/m0/s1
InChIKeyCWUVJKQVUSNHSG-PMERELPUSA-N
XLogP6.09
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide with MolForge

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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-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
tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate
CID 67132828
3-(imidazol-1-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132471
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-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42629549
3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141687
ethyl 1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]-4-phenylpiperidine-4-carboxylate
CID 42630522
3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141556
2-(2-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]-3-[[4-(2-piperidin-1-ylethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxamide
CID 67132949
N-phenyl-4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 167839568

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide (CID 67132636) is 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCC(c3nc(-c4cnccn4)no3)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide?
The InChIKey is CWUVJKQVUSNHSG-PMERELPUSA-N. The full InChI is InChI=1S/C37H35N7O3/c1-2-30(25-11-5-3-6-12-25)40-35(45)33-28-15-9-10-16-29(28)37(46)44(27-13-7-4-8-14-27)32(33)24-43-21-17-26(18-22-43)36-41-34(42-47-36)31-23-38-19-20-39-31/h3-16,19-20,23,26,30H,2,17-18,21-22,24H2,1H3,(H,40,45)/t30-/m0/s1.
What are the key properties of 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide?
1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide has a molecular weight of 625.73 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[[4-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 67132636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).