3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile

C19H17ClN2O2 — CID 121272938

IUPAC3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
SMILESC[C@H]1c2ccccc2[C@H](O)CN1C(=O)Cc1c(Cl)cccc1C#N
InChIInChI=1S/C19H17ClN2O2/c1-12-14-6-2-3-7-15(14)18(23)11-22(12)19(24)9-16-13(10-21)5-4-8-17(16)20/h2-8,12,18,23H,9,11H2,1H3/t12-,18+/m0/s1
InChIKeyQYJDNVVOIRSNCU-KPZWWZAWSA-N
MW340.81 g/mol
LogP3.39
Rot. Bonds2

About 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile

3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile (PubChem CID 121272938) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
PubChem CID121272938
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
SMILESC[C@H]1c2ccccc2[C@H](O)CN1C(=O)Cc1c(Cl)cccc1C#N
InChIInChI=1S/C19H17ClN2O2/c1-12-14-6-2-3-7-15(14)18(23)11-22(12)19(24)9-16-13(10-21)5-4-8-17(16)20/h2-8,12,18,23H,9,11H2,1H3/t12-,18+/m0/s1
InChIKeyQYJDNVVOIRSNCU-KPZWWZAWSA-N
XLogP3.39
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile
CID 121269759
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121273074
1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
CID 121279466
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
[(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 161169262
2-(3,5-dichloro-4-pyridinyl)-1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]ethanone
CID 121269735
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121273096
[[2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 154971867
[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 121273038
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
CID 121272956
2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 145058634

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile (CID 121272938) is 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile is C[C@H]1c2ccccc2[C@H](O)CN1C(=O)Cc1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile?
The InChIKey is QYJDNVVOIRSNCU-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-12-14-6-2-3-7-15(14)18(23)11-22(12)19(24)9-16-13(10-21)5-4-8-17(16)20/h2-8,12,18,23H,9,11H2,1H3/t12-,18+/m0/s1.
What are the key properties of 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile?
3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile has a molecular weight of 340.81 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 121272938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).