3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C122H110F2N22O6 — CID 157073959

IUPAC3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccccc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CCN)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3C#N)ncc2c(N)c1F
InChIInChI=1S/C21H17FN4O.2C21H18N4O.C20H18FN3O.C20H19N3O.C19H20N4O/c1-11-4-2-3-5-14(11)16-6-12-8-18(25-10-17(12)20(24)19(16)22)26-21(27)15-7-13(15)9-23;1-12-4-2-3-5-16(12)13-6-14-9-20(24-11-18(14)19(23)8-13)25-21(26)17-7-15(17)10-22;1-12-4-2-3-5-15(12)16-8-14-9-19(25-21(26)13-6-7-13)24-11-18(14)20(23)17(16)10-22;1-11-4-2-3-5-14(11)15-8-13-9-17(24-20(25)12-6-7-12)23-10-16(13)19(22)18(15)21;1-12-4-2-3-5-16(12)14-8-15-10-19(23-20(24)13-6-7-13)22-11-17(15)18(21)9-14;1-12-4-2-3-5-15(12)13-8-14-10-18(23-19(24)6-7-20)22-11-16(14)17(21)9-13/h2-6,8,10,13,15H,7,24H2,1H3,(H,25,26,27);2-6,8-9,11,15,17H,7,23H2,1H3,(H,24,25,26);2-5,8-9,11,13H,6-7,23H2,1H3,(H,24,25,26);2-5,8-10,12H,6-7,22H2,1H3,(H,23,24,25);2-5,8-11,13H,6-7,21H2,1H3,(H,22,23,24);2-5,8-11H,6-7,20-21H2,1H3,(H,22,23,24)/t13-,15+;15-,17+;;;;/m11..../s1
InChIKeyACTFTASXMKYYDC-RMEIZPGTSA-N
MW2018.37 g/mol
LogP23.43
Rot. Bonds19

About 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 157073959) has the molecular formula C122H110F2N22O6 and a molecular weight of 2018.37 g/mol. Its IUPAC name is 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID157073959
Molecular FormulaC122H110F2N22O6
Molecular Weight2018.37 g/mol
Exact Mass2016.89
IUPAC Name3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccccc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CCN)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3C#N)ncc2c(N)c1F
InChIInChI=1S/C21H17FN4O.2C21H18N4O.C20H18FN3O.C20H19N3O.C19H20N4O/c1-11-4-2-3-5-14(11)16-6-12-8-18(25-10-17(12)20(24)19(16)22)26-21(27)15-7-13(15)9-23;1-12-4-2-3-5-16(12)13-6-14-9-20(24-11-18(14)19(23)8-13)25-21(26)17-7-15(17)10-22;1-12-4-2-3-5-15(12)16-8-14-9-19(25-21(26)13-6-7-13)24-11-18(14)20(23)17(16)10-22;1-11-4-2-3-5-14(11)15-8-13-9-17(24-20(25)12-6-7-12)23-10-16(13)19(22)18(15)21;1-12-4-2-3-5-16(12)14-8-15-10-19(23-20(24)13-6-7-13)22-11-17(15)18(21)9-14;1-12-4-2-3-5-15(12)13-8-14-10-18(23-19(24)6-7-20)22-11-16(14)17(21)9-13/h2-6,8,10,13,15H,7,24H2,1H3,(H,25,26,27);2-6,8-9,11,15,17H,7,23H2,1H3,(H,24,25,26);2-5,8-9,11,13H,6-7,23H2,1H3,(H,24,25,26);2-5,8-10,12H,6-7,22H2,1H3,(H,23,24,25);2-5,8-11,13H,6-7,21H2,1H3,(H,22,23,24);2-5,8-11H,6-7,20-21H2,1H3,(H,22,23,24)/t13-,15+;15-,17+;;;;/m11..../s1
InChIKeyACTFTASXMKYYDC-RMEIZPGTSA-N
XLogP23.43
TPSA505.45 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002018.37
LogP ≤ 523.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(8-amino-7-cyano-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135343141
trans-N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921451
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342319
N-(8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342326
(1S,2S)-N-(8-Amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 135342405
(1R,2R,3S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342868
(1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135342935
(1R,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 135343092
cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343384
(+-)-trans-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridyl)-3-isoquinolyl]-2-cyano-cyclopropanecarboxamide
CID 140921684
N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342497
trans-(1S,2R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[(dimethylamino)methyl]cyclopropane-1-carboxamide
CID 135342525

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 157073959) is 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1ccccc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)CCN)cc2c1.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3C#N)ncc2c(N)c1F.
What is the InChIKey of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is ACTFTASXMKYYDC-RMEIZPGTSA-N. The full InChI is InChI=1S/C21H17FN4O.2C21H18N4O.C20H18FN3O.C20H19N3O.C19H20N4O/c1-11-4-2-3-5-14(11)16-6-12-8-18(25-10-17(12)20(24)19(16)22)26-21(27)15-7-13(15)9-23;1-12-4-2-3-5-16(12)13-6-14-9-20(24-11-18(14)19(23)8-13)25-21(26)17-7-15(17)10-22;1-12-4-2-3-5-15(12)16-8-14-9-19(25-21(26)13-6-7-13)24-11-18(14)20(23)17(16)10-22;1-11-4-2-3-5-14(11)15-8-13-9-17(24-20(25)12-6-7-12)23-10-16(13)19(22)18(15)21;1-12-4-2-3-5-16(12)14-8-15-10-19(23-20(24)13-6-7-13)22-11-17(15)18(21)9-14;1-12-4-2-3-5-15(12)13-8-14-10-18(23-19(24)6-7-20)22-11-16(14)17(21)9-13/h2-6,8,10,13,15H,7,24H2,1H3,(H,25,26,27);2-6,8-9,11,15,17H,7,23H2,1H3,(H,24,25,26);2-5,8-9,11,13H,6-7,23H2,1H3,(H,24,25,26);2-5,8-10,12H,6-7,22H2,1H3,(H,23,24,25);2-5,8-11,13H,6-7,21H2,1H3,(H,22,23,24);2-5,8-11H,6-7,20-21H2,1H3,(H,22,23,24)/t13-,15+;15-,17+;;;;/m11..../s1.
What are the key properties of 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 2018.37 g/mol, XLogP of 23.43, 19 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]propanamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide;cis-(1S,2S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 157073959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).