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

C22H17N5O — CID 140921627

IUPACN-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cccc(C#N)c1-c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C22H17N5O/c1-12-3-2-4-13(9-23)21(12)15-5-14-8-20(26-11-18(14)19(25)7-15)27-22(28)17-6-16(17)10-24/h2-5,7-8,11,16-17H,6,25H2,1H3,(H,26,27,28)
InChIKeyMQCZSSWKOOCSLM-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.76
Rot. Bonds3

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

N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921627) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921627
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC NameN-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cccc(C#N)c1-c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C22H17N5O/c1-12-3-2-4-13(9-23)21(12)15-5-14-8-20(26-11-18(14)19(25)7-15)27-22(28)17-6-16(17)10-24/h2-5,7-8,11,16-17H,6,25H2,1H3,(H,26,27,28)
InChIKeyMQCZSSWKOOCSLM-UHFFFAOYSA-N
XLogP3.76
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158659510
cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158323167
cis-(1S,2S)-N-[8-amino-6-(2-cyanophenyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 139469002
N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342904
N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342493
cis-(1R,2R)-N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343613
5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 135343103
cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161414235
cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921474
N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 159760819
cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 142448054

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921627) is N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cccc(C#N)c1-c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1.
What is the InChIKey of N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is MQCZSSWKOOCSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-12-3-2-4-13(9-23)21(12)15-5-14-8-20(26-11-18(14)19(25)7-15)27-22(28)17-6-16(17)10-24/h2-5,7-8,11,16-17H,6,25H2,1H3,(H,26,27,28).
What are the key properties of N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).