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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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).