N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C20H14BrClN4O — CID 135342853

IUPACN-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3C#N)ncc2c(Cl)c1Br
InChIInChI=1S/C20H14BrClN4O/c1-10-2-3-24-8-15(10)14-4-11-6-17(25-9-16(11)19(22)18(14)21)26-20(27)13-5-12(13)7-23/h2-4,6,8-9,12-13H,5H2,1H3,(H,25,26,27)
InChIKeyARXKBHIVUQGNMM-UHFFFAOYSA-N
MW441.72 g/mol
LogP5.12
Rot. Bonds3

About N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342853) has the molecular formula C20H14BrClN4O and a molecular weight of 441.72 g/mol. Its IUPAC name is N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342853
Molecular FormulaC20H14BrClN4O
Molecular Weight441.72 g/mol
Exact Mass440.00
IUPAC NameN-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3C#N)ncc2c(Cl)c1Br
InChIInChI=1S/C20H14BrClN4O/c1-10-2-3-24-8-15(10)14-4-11-6-17(25-9-16(11)19(22)18(14)21)26-20(27)13-5-12(13)7-23/h2-4,6,8-9,12-13H,5H2,1H3,(H,25,26,27)
InChIKeyARXKBHIVUQGNMM-UHFFFAOYSA-N
XLogP5.12
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.72
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[8-chloro-7-iodo-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342352
cis-(1R,2R)-N-[8-chloro-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921661
[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid
CID 135349704
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342862
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
N-[8-chloro-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 163747523
N-[8-amino-6-(4-propan-2-yl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135344416
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343646
N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide
CID 135342760
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089

Frequently Asked Questions

What is the IUPAC name of N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342853) is N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)C3CC3C#N)ncc2c(Cl)c1Br.
What is the InChIKey of N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is ARXKBHIVUQGNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN4O/c1-10-2-3-24-8-15(10)14-4-11-6-17(25-9-16(11)19(22)18(14)21)26-20(27)13-5-12(13)7-23/h2-4,6,8-9,12-13H,5H2,1H3,(H,25,26,27).
What are the key properties of N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 441.72 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).