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

C18H16ClN3O — CID 1478882

IUPAC(1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CC[C@H]1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O/c19-14-5-3-6-15(12-14)21-18(23)22-11-9-13-4-1-2-7-16(13)17(22)8-10-20/h1-7,12,17H,8-9,11H2,(H,21,23)/t17-/m0/s1
InChIKeyHKTNJZADJOHHLM-KRWDZBQOSA-N
MW325.80 g/mol
LogP4.38
Rot. Bonds2

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

(1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 1478882) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID1478882
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name(1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CC[C@H]1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O/c19-14-5-3-6-15(12-14)21-18(23)22-11-9-13-4-1-2-7-16(13)17(22)8-10-20/h1-7,12,17H,8-9,11H2,(H,21,23)/t17-/m0/s1
InChIKeyHKTNJZADJOHHLM-KRWDZBQOSA-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

(1R)-N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 1478942
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
methyl 2-[2-[(3-chlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46346911
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
N-(3-chlorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847980
N-(3-chlorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901246
methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92769753
(1R)-1-(2-chlorophenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768727
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091
(2S)-N-(3-chlorophenyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856073
(4R)-N-(3-chlorophenyl)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 51925619

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 1478882) is (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#CC[C@H]1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HKTNJZADJOHHLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-14-5-3-6-15(12-14)21-18(23)22-11-9-13-4-1-2-7-16(13)17(22)8-10-20/h1-7,12,17H,8-9,11H2,(H,21,23)/t17-/m0/s1.
What are the key properties of (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-(3-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 (1S)-N-(3-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 1478882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).