N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H15ClN4O — CID 135343646

IUPACN-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc(C#N)ccc1-c1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C22H15ClN4O/c1-12-4-13(9-24)2-3-17(12)14-5-15-8-21(26-11-19(15)20(23)7-14)27-22(28)18-6-16(18)10-25/h2-5,7-8,11,16,18H,6H2,1H3,(H,26,27,28)
InChIKeyKNLVUABMQKZKRR-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.83
Rot. Bonds3

About N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135343646) has the molecular formula C22H15ClN4O and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135343646
Molecular FormulaC22H15ClN4O
Molecular Weight386.84 g/mol
Exact Mass386.09
IUPAC NameN-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc(C#N)ccc1-c1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C22H15ClN4O/c1-12-4-13(9-24)2-3-17(12)14-5-15-8-21(26-11-19(15)20(23)7-14)27-22(28)18-6-16(18)10-25/h2-5,7-8,11,16,18H,6H2,1H3,(H,26,27,28)
InChIKeyKNLVUABMQKZKRR-UHFFFAOYSA-N
XLogP4.83
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135343646) is N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cc(C#N)ccc1-c1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1.
What is the InChIKey of N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is KNLVUABMQKZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O/c1-12-4-13(9-24)2-3-17(12)14-5-15-8-21(26-11-19(15)20(23)7-14)27-22(28)18-6-16(18)10-25/h2-5,7-8,11,16,18H,6H2,1H3,(H,26,27,28).
What are the key properties of N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 386.84 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135343646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).