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

C33H35F3N4O3 — CID 42630272

IUPAC1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide
SMILESCCC(NC(=O)c1c(CN2CCN(C[C@H](O)C(F)(F)F)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C33H35F3N4O3/c1-2-27(23-11-5-3-6-12-23)37-31(42)30-25-15-9-10-16-26(25)32(43)40(24-13-7-4-8-14-24)28(30)21-38-17-19-39(20-18-38)22-29(41)33(34,35)36/h3-16,27,29,41H,2,17-22H2,1H3,(H,37,42)/t27?,29-/m0/s1
InChIKeyNNFOVQNNVFJISN-ACEFPKFPSA-N
MW592.66 g/mol
LogP4.91
Rot. Bonds9

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

1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide (PubChem CID 42630272) has the molecular formula C33H35F3N4O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide
PubChem CID42630272
Molecular FormulaC33H35F3N4O3
Molecular Weight592.66 g/mol
Exact Mass592.27
IUPAC Name1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide
SMILESCCC(NC(=O)c1c(CN2CCN(C[C@H](O)C(F)(F)F)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C33H35F3N4O3/c1-2-27(23-11-5-3-6-12-23)37-31(42)30-25-15-9-10-16-26(25)32(43)40(24-13-7-4-8-14-24)28(30)21-38-17-19-39(20-18-38)22-29(41)33(34,35)36/h3-16,27,29,41H,2,17-22H2,1H3,(H,37,42)/t27?,29-/m0/s1
InChIKeyNNFOVQNNVFJISN-ACEFPKFPSA-N
XLogP4.91
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
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-[(3-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132795
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
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 1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide?
The IUPAC name of 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) is 1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide is CCC(NC(=O)c1c(CN2CCN(C[C@H](O)C(F)(F)F)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide?
The InChIKey is NNFOVQNNVFJISN-ACEFPKFPSA-N. The full InChI is InChI=1S/C33H35F3N4O3/c1-2-27(23-11-5-3-6-12-23)37-31(42)30-25-15-9-10-16-26(25)32(43)40(24-13-7-4-8-14-24)28(30)21-38-17-19-39(20-18-38)22-29(41)33(34,35)36/h3-16,27,29,41H,2,17-22H2,1H3,(H,37,42)/t27?,29-/m0/s1.
What are the key properties of 1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide?
1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide has a molecular weight of 592.66 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-N-(1-phenylpropyl)-3-[[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 42630272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).