(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C19H18ClN3O — CID 9248461

IUPAC(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClN3O/c1-13(23-9-8-14-4-2-3-5-16(14)12-23)19(24)22-17-7-6-15(11-21)18(20)10-17/h2-7,10,13H,8-9,12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyJVWIRQDMJJMHIV-CYBMUJFWSA-N
MW339.83 g/mol
LogP3.60
Rot. Bonds3

About (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 9248461) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID9248461
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClN3O/c1-13(23-9-8-14-4-2-3-5-16(14)12-23)19(24)22-17-7-6-15(11-21)18(20)10-17/h2-7,10,13H,8-9,12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyJVWIRQDMJJMHIV-CYBMUJFWSA-N
XLogP3.60
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457
(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248339
N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
N-(3-chloro-4-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46631115
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid
CID 136557404
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 9248397
ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431235
(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30956056
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-oxo-3H-quinazolin-6-yl)propanamide
CID 136756966
N-(3-chloro-4-cyanophenyl)-2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]propanamide
CID 127333472

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 9248461) is (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is JVWIRQDMJJMHIV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-13(23-9-8-14-4-2-3-5-16(14)12-23)19(24)22-17-7-6-15(11-21)18(20)10-17/h2-7,10,13H,8-9,12H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 339.83 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 9248461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).