N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide

C21H21N3O2 — CID 95185467

IUPACN-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
SMILESCN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C21H21N3O2/c1-24(2)21(26)18(14-15-8-4-3-5-9-15)23-20(25)19-17-11-7-6-10-16(17)12-13-22-19/h3-13,18H,14H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyZCCRFNMVFOFGOT-GOSISDBHSA-N
MW347.42 g/mol
LogP2.66
Rot. Bonds5

About N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide

N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide (PubChem CID 95185467) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
PubChem CID95185467
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
SMILESCN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C21H21N3O2/c1-24(2)21(26)18(14-15-8-4-3-5-9-15)23-20(25)19-17-11-7-6-10-16(17)12-13-22-19/h3-13,18H,14H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyZCCRFNMVFOFGOT-GOSISDBHSA-N
XLogP2.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 67641384
N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
CID 81042151
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-ethoxybenzamide
CID 95181274
ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 60612136
2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid
CID 142841125
(2R)-N,N-dimethyl-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanamide
CID 95617732
2-[(4-methoxypyrimidin-2-yl)amino]-N,N-dimethyl-3-phenylpropanamide
CID 75433246
3-chloro-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
CID 75390611
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
(3S)-3-[[2-[benzyl-[2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87967124
N-tert-butylisoquinoline-1-carboxamide
CID 62046176

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide (CID 95185467) is N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide is CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1nccc2ccccc12.
What is the InChIKey of N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide?
The InChIKey is ZCCRFNMVFOFGOT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24(2)21(26)18(14-15-8-4-3-5-9-15)23-20(25)19-17-11-7-6-10-16(17)12-13-22-19/h3-13,18H,14H2,1-2H3,(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide?
N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 95185467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).