(1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H16ClN3O — CID 1478942

IUPAC(1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CC[C@@H]1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O/c19-14-5-7-15(8-6-14)21-18(23)22-12-10-13-3-1-2-4-16(13)17(22)9-11-20/h1-8,17H,9-10,12H2,(H,21,23)/t17-/m1/s1
InChIKeyJVEBKVBVIZSXGO-QGZVFWFLSA-N
MW325.80 g/mol
LogP4.38
Rot. Bonds2

About (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 1478942) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID1478942
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CC[C@@H]1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O/c19-14-5-7-15(8-6-14)21-18(23)22-12-10-13-3-1-2-4-16(13)17(22)9-11-20/h1-8,17H,9-10,12H2,(H,21,23)/t17-/m1/s1
InChIKeyJVEBKVBVIZSXGO-QGZVFWFLSA-N
XLogP4.38
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 1478882
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
(1R)-1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768228
N-(4-chlorophenyl)-4-(2,3-dihydro-1H-inden-1-yl)piperazine-1-carboxamide
CID 110399826
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
(1S)-N-(2-cyclopropylpyrimidin-5-yl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97237067
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 1478942) is (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#CC[C@@H]1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JVEBKVBVIZSXGO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-14-5-7-15(8-6-14)21-18(23)22-12-10-13-3-1-2-4-16(13)17(22)9-11-20/h1-8,17H,9-10,12H2,(H,21,23)/t17-/m1/s1.
What are the key properties of (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 1478942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).