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

C38H40N4O2 — CID 42629549

IUPAC3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(c3cc(C)ccc3C)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C38H40N4O2/c1-4-33(29-13-7-5-8-14-29)39-37(43)36-31-17-11-12-18-32(31)38(44)42(30-15-9-6-10-16-30)35(36)26-40-21-23-41(24-22-40)34-25-27(2)19-20-28(34)3/h5-20,25,33H,4,21-24,26H2,1-3H3,(H,39,43)/t33-/m0/s1
InChIKeyHZELXUPMNRFLFT-XIFFEERXSA-N
MW584.76 g/mol
LogP6.81
Rot. Bonds8

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

3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 42629549) has the molecular formula C38H40N4O2 and a molecular weight of 584.76 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID42629549
Molecular FormulaC38H40N4O2
Molecular Weight584.76 g/mol
Exact Mass584.32
IUPAC Name3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(c3cc(C)ccc3C)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C38H40N4O2/c1-4-33(29-13-7-5-8-14-29)39-37(43)36-31-17-11-12-18-32(31)38(44)42(30-15-9-6-10-16-30)35(36)26-40-21-23-41(24-22-40)34-25-27(2)19-20-28(34)3/h5-20,25,33H,4,21-24,26H2,1-3H3,(H,39,43)/t33-/m0/s1
InChIKeyHZELXUPMNRFLFT-XIFFEERXSA-N
XLogP6.81
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992
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-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
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42630029
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-[[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-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132795
3-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-2-(3-methylphenyl)-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132402
tert-butyl [4-[1-[[1-oxo-2-phenyl-4-(1-phenylpropylcarbamoyl)isoquinolin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl] carbonate
CID 67132828

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 42629549) is 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(c3cc(C)ccc3C)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is HZELXUPMNRFLFT-XIFFEERXSA-N. The full InChI is InChI=1S/C38H40N4O2/c1-4-33(29-13-7-5-8-14-29)39-37(43)36-31-17-11-12-18-32(31)38(44)42(30-15-9-6-10-16-30)35(36)26-40-21-23-41(24-22-40)34-25-27(2)19-20-28(34)3/h5-20,25,33H,4,21-24,26H2,1-3H3,(H,39,43)/t33-/m0/s1.
What are the key properties of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 584.76 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 42629549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).