4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide

C19H17ClN2O — CID 86282530

IUPAC4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H17ClN2O/c1-12(2)22-19(23)14-3-4-15-10-21-11-18(17(15)9-14)13-5-7-16(20)8-6-13/h3-12H,1-2H3,(H,22,23)
InChIKeyJPACKRARTVEJDM-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.69
Rot. Bonds3

About 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide

4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide (PubChem CID 86282530) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide
PubChem CID86282530
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H17ClN2O/c1-12(2)22-19(23)14-3-4-15-10-21-11-18(17(15)9-14)13-5-7-16(20)8-6-13/h3-12H,1-2H3,(H,22,23)
InChIKeyJPACKRARTVEJDM-UHFFFAOYSA-N
XLogP4.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide (CID 86282530) is 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide is CC(C)NC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide?
The InChIKey is JPACKRARTVEJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-12(2)22-19(23)14-3-4-15-10-21-11-18(17(15)9-14)13-5-7-16(20)8-6-13/h3-12H,1-2H3,(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide?
4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide has a molecular weight of 324.81 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-propan-2-ylisoquinoline-6-carboxamide is sourced from PubChem (CID 86282530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).