(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H21N3O2 — CID 97088774

IUPAC(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H](NC(=O)N1CCc2ccccc2[C@@H]1CO)c1cccc(C#N)c1
InChIInChI=1S/C20H21N3O2/c1-14(17-7-4-5-15(11-17)12-21)22-20(25)23-10-9-16-6-2-3-8-18(16)19(23)13-24/h2-8,11,14,19,24H,9-10,13H2,1H3,(H,22,25)/t14-,19-/m0/s1
InChIKeyVJURVEYQKNIUKG-LIRRHRJNSA-N
MW335.41 g/mol
LogP2.92
Rot. Bonds3

About (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97088774) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97088774
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H](NC(=O)N1CCc2ccccc2[C@@H]1CO)c1cccc(C#N)c1
InChIInChI=1S/C20H21N3O2/c1-14(17-7-4-5-15(11-17)12-21)22-20(25)23-10-9-16-6-2-3-8-18(16)19(23)13-24/h2-8,11,14,19,24H,9-10,13H2,1H3,(H,22,25)/t14-,19-/m0/s1
InChIKeyVJURVEYQKNIUKG-LIRRHRJNSA-N
XLogP2.92
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75427125
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 55580201
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 95969459
1-(aminomethyl)-N-[1-(4-methyl-2-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167756843
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile
CID 115900500
1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 606162
N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71855307
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97088774) is (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@H](NC(=O)N1CCc2ccccc2[C@@H]1CO)c1cccc(C#N)c1.
What is the InChIKey of (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VJURVEYQKNIUKG-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14(17-7-4-5-15(11-17)12-21)22-20(25)23-10-9-16-6-2-3-8-18(16)19(23)13-24/h2-8,11,14,19,24H,9-10,13H2,1H3,(H,22,25)/t14-,19-/m0/s1.
What are the key properties of (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97088774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).