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

C107H101FN22O6 — CID 161325599

IUPACN-[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
SMILESCc1ccc2cc(NC(=O)C3CC3)ncc2c1N.Cc1ccc2cc(NC(=O)C3CC3)ncc2c1N.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.Cn1cc(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2C#N)cn1
InChIInChI=1S/C21H18N4O.C20H18FN3O.C20H19N3O.C18H16N6O.2C14H15N3O/c1-12-4-2-3-5-15(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;1-24-9-12(7-22-24)13-4-11-5-16(23-18(25)10-2-3-10)21-8-15(11)17(20)14(13)6-19;2*1-8-2-3-10-6-12(16-7-11(10)13(8)15)17-14(18)9-4-5-9/h2-5,8-9,11,13H,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);4-5,7-10H,2-3,20H2,1H3,(H,21,23,25);2*2-3,6-7,9H,4-5,15H2,1H3,(H,16,17,18)
InChIKeyVKSMFYRKOILCCG-UHFFFAOYSA-N
MW1810.13 g/mol
LogP19.82
Rot. Bonds16

About 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

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 (PubChem CID 161325599) has the molecular formula C107H101FN22O6 and a molecular weight of 1810.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161325599
Molecular FormulaC107H101FN22O6
Molecular Weight1810.13 g/mol
Exact Mass1808.83
IUPAC NameN-[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
SMILESCc1ccc2cc(NC(=O)C3CC3)ncc2c1N.Cc1ccc2cc(NC(=O)C3CC3)ncc2c1N.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.Cn1cc(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2C#N)cn1
InChIInChI=1S/C21H18N4O.C20H18FN3O.C20H19N3O.C18H16N6O.2C14H15N3O/c1-12-4-2-3-5-15(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;1-24-9-12(7-22-24)13-4-11-5-16(23-18(25)10-2-3-10)21-8-15(11)17(20)14(13)6-19;2*1-8-2-3-10-6-12(16-7-11(10)13(8)15)17-14(18)9-4-5-9/h2-5,8-9,11,13H,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);4-5,7-10H,2-3,20H2,1H3,(H,21,23,25);2*2-3,6-7,9H,4-5,15H2,1H3,(H,16,17,18)
InChIKeyVKSMFYRKOILCCG-UHFFFAOYSA-N
XLogP19.82
TPSA473.46 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.13
LogP ≤ 519.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[8-chloro-7-cyano-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 135343600
(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
CID 160781873
(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 157219996
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
4-[2-cyano-3-(1-methylpyrazol-4-yl)anilino]-6-(cyclopropanecarbonylamino)-N-methoxypyridine-3-carboxamide
CID 167101353
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 142447902
(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135343497
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342998
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
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cc(NC(=O)C3CC3)ncc2c1N.Cc1ccc2cc(NC(=O)C3CC3)ncc2c1N.Cc1ccccc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N.Cc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.Cn1cc(-c2cc3cc(NC(=O)C4CC4)ncc3c(N)c2C#N)cn1.
What is the InChIKey of 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?
The InChIKey is VKSMFYRKOILCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O.C20H18FN3O.C20H19N3O.C18H16N6O.2C14H15N3O/c1-12-4-2-3-5-15(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;1-24-9-12(7-22-24)13-4-11-5-16(23-18(25)10-2-3-10)21-8-15(11)17(20)14(13)6-19;2*1-8-2-3-10-6-12(16-7-11(10)13(8)15)17-14(18)9-4-5-9/h2-5,8-9,11,13H,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);4-5,7-10H,2-3,20H2,1H3,(H,21,23,25);2*2-3,6-7,9H,4-5,15H2,1H3,(H,16,17,18).
What are the key properties of 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?
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 has a molecular weight of 1810.13 g/mol, XLogP of 19.82, 16 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161325599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).