1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide

C73H90N12O10S — CID 159219674

IUPAC1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide
SMILESCCC(=O)C[C@H]1CCCN(c2nccc3cc(C(N)=O)c(OC)cc23)C1.CCC(=O)N1CCC[C@@H](Nc2nccc3cc(C(N)=O)c(OC)cc23)C1.COc1cc2c(NC3CCCCC3)nccc2cc1C(N)=O.COc1cc2c(SC3CCCCC3)nccc2cc1C(N)=O
InChIInChI=1S/C20H25N3O3.C19H24N4O3.C17H21N3O2.C17H20N2O2S/c1-3-15(24)9-13-5-4-8-23(12-13)20-16-11-18(26-2)17(19(21)25)10-14(16)6-7-22-20;1-3-17(24)23-8-4-5-13(11-23)22-19-14-10-16(26-2)15(18(20)25)9-12(14)6-7-21-19;1-22-15-10-13-11(9-14(15)16(18)21)7-8-19-17(13)20-12-5-3-2-4-6-12;1-21-15-10-13-11(9-14(15)16(18)20)7-8-19-17(13)22-12-5-3-2-4-6-12/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H2,21,25);6-7,9-10,13H,3-5,8,11H2,1-2H3,(H2,20,25)(H,21,22);7-10,12H,2-6H2,1H3,(H2,18,21)(H,19,20);7-10,12H,2-6H2,1H3,(H2,18,20)/t2*13-;;/m11../s1
InChIKeyKRNHXRNHZTWURO-XYFSOQSWSA-N
MW1327.66 g/mol
LogP11.94
Rot. Bonds19

About 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide

1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide (PubChem CID 159219674) has the molecular formula C73H90N12O10S and a molecular weight of 1327.66 g/mol. Its IUPAC name is 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide
PubChem CID159219674
Molecular FormulaC73H90N12O10S
Molecular Weight1327.66 g/mol
Exact Mass1326.66
IUPAC Name1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide
SMILESCCC(=O)C[C@H]1CCCN(c2nccc3cc(C(N)=O)c(OC)cc23)C1.CCC(=O)N1CCC[C@@H](Nc2nccc3cc(C(N)=O)c(OC)cc23)C1.COc1cc2c(NC3CCCCC3)nccc2cc1C(N)=O.COc1cc2c(SC3CCCCC3)nccc2cc1C(N)=O
InChIInChI=1S/C20H25N3O3.C19H24N4O3.C17H21N3O2.C17H20N2O2S/c1-3-15(24)9-13-5-4-8-23(12-13)20-16-11-18(26-2)17(19(21)25)10-14(16)6-7-22-20;1-3-17(24)23-8-4-5-13(11-23)22-19-14-10-16(26-2)15(18(20)25)9-12(14)6-7-21-19;1-22-15-10-13-11(9-14(15)16(18)21)7-8-19-17(13)20-12-5-3-2-4-6-12;1-21-15-10-13-11(9-14(15)16(18)20)7-8-19-17(13)22-12-5-3-2-4-6-12/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H2,21,25);6-7,9-10,13H,3-5,8,11H2,1-2H3,(H2,20,25)(H,21,22);7-10,12H,2-6H2,1H3,(H2,18,21)(H,19,20);7-10,12H,2-6H2,1H3,(H2,18,20)/t2*13-;;/m11../s1
InChIKeyKRNHXRNHZTWURO-XYFSOQSWSA-N
XLogP11.94
TPSA325.52 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.66
LogP ≤ 511.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide with MolForge

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Related Compounds

1-[3-(methanesulfonamido)piperidin-1-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 138679948
1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide
CID 142580685
(3R)-1-(6,7-dimethoxyisoquinolin-1-yl)piperidin-3-amine
CID 106541180
1-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]butan-1-one
CID 134115155
1-(6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl)-7-methoxyisoquinoline-6-carboxamide
CID 138679876
1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide
CID 142580637
1-(3-acetamidopyrrolidin-1-yl)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 138679816
[(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate
CID 175044745
butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate
CID 126573738
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide
CID 138680059
1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline
CID 106542621
7-methoxy-1-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)isoquinoline-6-carboxamide
CID 138680054

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide?
The IUPAC name of 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide (CID 159219674) is 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide.
What is the SMILES notation for 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide?
The canonical SMILES for 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide is CCC(=O)C[C@H]1CCCN(c2nccc3cc(C(N)=O)c(OC)cc23)C1.CCC(=O)N1CCC[C@@H](Nc2nccc3cc(C(N)=O)c(OC)cc23)C1.COc1cc2c(NC3CCCCC3)nccc2cc1C(N)=O.COc1cc2c(SC3CCCCC3)nccc2cc1C(N)=O.
What is the InChIKey of 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide?
The InChIKey is KRNHXRNHZTWURO-XYFSOQSWSA-N. The full InChI is InChI=1S/C20H25N3O3.C19H24N4O3.C17H21N3O2.C17H20N2O2S/c1-3-15(24)9-13-5-4-8-23(12-13)20-16-11-18(26-2)17(19(21)25)10-14(16)6-7-22-20;1-3-17(24)23-8-4-5-13(11-23)22-19-14-10-16(26-2)15(18(20)25)9-12(14)6-7-21-19;1-22-15-10-13-11(9-14(15)16(18)21)7-8-19-17(13)20-12-5-3-2-4-6-12;1-21-15-10-13-11(9-14(15)16(18)20)7-8-19-17(13)22-12-5-3-2-4-6-12/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H2,21,25);6-7,9-10,13H,3-5,8,11H2,1-2H3,(H2,20,25)(H,21,22);7-10,12H,2-6H2,1H3,(H2,18,21)(H,19,20);7-10,12H,2-6H2,1H3,(H2,18,20)/t2*13-;;/m11../s1.
What are the key properties of 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide?
1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide has a molecular weight of 1327.66 g/mol, XLogP of 11.94, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylamino)-7-methoxyisoquinoline-6-carboxamide;1-cyclohexylsulfanyl-7-methoxyisoquinoline-6-carboxamide;7-methoxy-1-[(3R)-3-(2-oxobutyl)piperidin-1-yl]isoquinoline-6-carboxamide;7-methoxy-1-[[(3R)-1-propanoylpiperidin-3-yl]amino]isoquinoline-6-carboxamide is sourced from PubChem (CID 159219674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).