2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile

C19H18N2O — CID 102289180

IUPAC2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile
SMILESC=C(C#N)[C@H]1c2ccccc2CCN1c1ccc(OC)cc1
InChIInChI=1S/C19H18N2O/c1-14(13-20)19-18-6-4-3-5-15(18)11-12-21(19)16-7-9-17(22-2)10-8-16/h3-10,19H,1,11-12H2,2H3/t19-/m0/s1
InChIKeyDWQUYWWGXCNMKQ-IBGZPJMESA-N
MW290.37 g/mol
LogP3.88
Rot. Bonds3

About 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile

2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile (PubChem CID 102289180) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile
PubChem CID102289180
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile
SMILESC=C(C#N)[C@H]1c2ccccc2CCN1c1ccc(OC)cc1
InChIInChI=1S/C19H18N2O/c1-14(13-20)19-18-6-4-3-5-15(18)11-12-21(19)16-7-9-17(22-2)10-8-16/h3-10,19H,1,11-12H2,2H3/t19-/m0/s1
InChIKeyDWQUYWWGXCNMKQ-IBGZPJMESA-N
XLogP3.88
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
CID 46945912
1-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 102390709
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95101735
cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75417478
2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175531941
2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 15684547
1-(4-methoxyphenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110628144
2-butyl-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175868010
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105930

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile?
The IUPAC name of 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile (CID 102289180) is 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile?
The canonical SMILES for 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile is C=C(C#N)[C@H]1c2ccccc2CCN1c1ccc(OC)cc1.
What is the InChIKey of 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile?
The InChIKey is DWQUYWWGXCNMKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O/c1-14(13-20)19-18-6-4-3-5-15(18)11-12-21(19)16-7-9-17(22-2)10-8-16/h3-10,19H,1,11-12H2,2H3/t19-/m0/s1.
What are the key properties of 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile?
2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile has a molecular weight of 290.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile is sourced from PubChem (CID 102289180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).