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

C18H16ClN3O — CID 4256766

IUPACN-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CCC1c2ccccc2CCN1C(=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)
InChIKeyJVEBKVBVIZSXGO-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.38
Rot. Bonds2

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

N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 4256766) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID4256766
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC NameN-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#CCC1c2ccccc2CCN1C(=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)
InChIKeyJVEBKVBVIZSXGO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 4256766) is N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#CCC1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JVEBKVBVIZSXGO-UHFFFAOYSA-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).
What are the key properties of N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
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 N-(4-chlorophenyl)-1-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 4256766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).