4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide

C20H17ClN2O — CID 86282803

IUPAC4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide
SMILESO=C(NCC1CC1)c1ccc2cncc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H17ClN2O/c21-17-7-5-14(6-8-17)19-12-22-11-16-4-3-15(9-18(16)19)20(24)23-10-13-1-2-13/h3-9,11-13H,1-2,10H2,(H,23,24)
InChIKeyQCUBSDUFJFBDIQ-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.70
Rot. Bonds4

About 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide

4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide (PubChem CID 86282803) has the molecular formula C20H17ClN2O and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide
PubChem CID86282803
Molecular FormulaC20H17ClN2O
Molecular Weight336.82 g/mol
Exact Mass336.10
IUPAC Name4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide
SMILESO=C(NCC1CC1)c1ccc2cncc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H17ClN2O/c21-17-7-5-14(6-8-17)19-12-22-11-16-4-3-15(9-18(16)19)20(24)23-10-13-1-2-13/h3-9,11-13H,1-2,10H2,(H,23,24)
InChIKeyQCUBSDUFJFBDIQ-UHFFFAOYSA-N
XLogP4.70
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.70
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-(cyclopropylmethyl)isoquinoline-6-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide (CID 86282803) is 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide is O=C(NCC1CC1)c1ccc2cncc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide?
The InChIKey is QCUBSDUFJFBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O/c21-17-7-5-14(6-8-17)19-12-22-11-16-4-3-15(9-18(16)19)20(24)23-10-13-1-2-13/h3-9,11-13H,1-2,10H2,(H,23,24).
What are the key properties of 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide?
4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide has a molecular weight of 336.82 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(cyclopropylmethyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 86282803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).