4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide

C20H19ClN2O — CID 174778657

IUPAC4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(c1ccc(Cl)cc1)=CN(CC1CC1)C2
InChIInChI=1S/C20H19ClN2O/c21-17-7-5-14(6-8-17)19-12-23(10-13-1-2-13)11-16-4-3-15(20(22)24)9-18(16)19/h3-9,12-13H,1-2,10-11H2,(H2,22,24)
InChIKeyQAHBLKJQWBTXNU-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.05
Rot. Bonds4

About 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide

4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide (PubChem CID 174778657) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide
PubChem CID174778657
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(c1ccc(Cl)cc1)=CN(CC1CC1)C2
InChIInChI=1S/C20H19ClN2O/c21-17-7-5-14(6-8-17)19-12-23(10-13-1-2-13)11-16-4-3-15(20(22)24)9-18(16)19/h3-9,12-13H,1-2,10-11H2,(H2,22,24)
InChIKeyQAHBLKJQWBTXNU-UHFFFAOYSA-N
XLogP4.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid
CID 174778613
2-benzyl-4-bromo-1H-isoquinoline-6-carboxamide
CID 174778661
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
2-(hydroxymethyl)-2,3-dihydro-1H-indole-6-carboxamide
CID 130040098
4-amino-3-[4-(cyclopropylmethyl)piperazin-1-yl]benzamide
CID 63356184
4-(4-chlorophenyl)isoquinoline-6-carboxamide;hydrochloride
CID 66730472
4-fluoro-3-(4-fluorophenyl)benzamide
CID 46312266
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
CID 63092289
3-[4-(5-carbamoyl-2-phenylphenyl)phenyl]-4-phenylbenzamide
CID 141346150
(2-amino-5-chlorophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 61108944
4-chloro-3-[2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
CID 142789589

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide (CID 174778657) is 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide is NC(=O)c1ccc2c(c1)C(c1ccc(Cl)cc1)=CN(CC1CC1)C2.
What is the InChIKey of 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide?
The InChIKey is QAHBLKJQWBTXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c21-17-7-5-14(6-8-17)19-12-23(10-13-1-2-13)11-16-4-3-15(20(22)24)9-18(16)19/h3-9,12-13H,1-2,10-11H2,(H2,22,24).
What are the key properties of 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide?
4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide has a molecular weight of 338.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 174778657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).