(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide

C23H22N4O — CID 157219996

IUPAC(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
SMILESCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)cc2c1
InChIInChI=1S/C23H22N4O/c1-13-5-3-4-6-17(13)15-9-16-11-21(26-12-19(16)20(25)10-15)27-23(28)22-14(2)18(22)7-8-24/h3-6,9-12,14,18,22H,7,25H2,1-2H3,(H,26,27,28)/t14-,18+,22+/m1/s1
InChIKeyKQYSLLGAOBQOKQ-GHNFSYLKSA-N
MW370.46 g/mol
LogP4.53
Rot. Bonds4

About (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide

(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide (PubChem CID 157219996) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
PubChem CID157219996
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
SMILESCc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)cc2c1
InChIInChI=1S/C23H22N4O/c1-13-5-3-4-6-17(13)15-9-16-11-21(26-12-19(16)20(25)10-15)27-23(28)22-14(2)18(22)7-8-24/h3-6,9-12,14,18,22H,7,25H2,1-2H3,(H,26,27,28)/t14-,18+,22+/m1/s1
InChIKeyKQYSLLGAOBQOKQ-GHNFSYLKSA-N
XLogP4.53
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
(1R,2R,3R)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 158074691
cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135343553
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-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide
CID 155477728
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide
CID 155478384
cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158323167
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N-(2-cyanoethyl)cyclohexane-1-carboxamide
CID 155478788
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 135343434
N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-cyano-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;bis(N-(8-amino-7-methylisoquinolin-3-yl)cyclopropanecarboxamide);N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 161325599
N-[8-amino-6-(4-methyl-6-phenyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344747

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide (CID 157219996) is (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide is Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)cc2c1.
What is the InChIKey of (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?
The InChIKey is KQYSLLGAOBQOKQ-GHNFSYLKSA-N. The full InChI is InChI=1S/C23H22N4O/c1-13-5-3-4-6-17(13)15-9-16-11-21(26-12-19(16)20(25)10-15)27-23(28)22-14(2)18(22)7-8-24/h3-6,9-12,14,18,22H,7,25H2,1-2H3,(H,26,27,28)/t14-,18+,22+/m1/s1.
What are the key properties of (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?
(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide has a molecular weight of 370.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 157219996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).