3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide

C102H120ClN11O15 — CID 157050630

IUPAC3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
SMILESCC(=O)OO.CC(C)(C)Oc1cccc(CC(N)=O)c1.Cc1[nH]c(=O)cc2cc(OC(C)(C)C)ccc12.Cc1ccc2c(C)nc(C(C)C(N)=O)cc2c1.Cc1nc(C(C)C#N)cc2cc(OC(C)(C)C)ccc12.Cc1nc(C(C)C(N)=O)cc2cc(O)ccc12.Cc1nc(Cl)cc2cc(OC(C)(C)C)ccc12.N#CCc1cccc(O)c1.NC(=O)Cc1cccc(O)c1
InChIInChI=1S/C17H20N2O.C14H16ClNO.C14H16N2O.C14H17NO2.C13H14N2O2.C12H17NO2.C8H9NO2.C8H7NO.C2H4O3/c1-11(10-18)16-9-13-8-14(20-17(3,4)5)6-7-15(13)12(2)19-16;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(15)16-9;1-8-4-5-12-10(3)16-13(7-11(12)6-8)9(2)14(15)17;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(16)15-9;1-7(13(14)17)12-6-9-5-10(16)3-4-11(9)8(2)15-12;1-12(2,3)15-10-6-4-5-9(7-10)8-11(13)14;9-8(11)5-6-2-1-3-7(10)4-6;9-5-4-7-2-1-3-8(10)6-7;1-2(3)5-4/h6-9,11H,1-5H3;5-8H,1-4H3;4-7,9H,1-3H3,(H2,15,17);5-8H,1-4H3,(H,15,16);3-7,16H,1-2H3,(H2,14,17);4-7H,8H2,1-3H3,(H2,13,14);1-4,10H,5H2,(H2,9,11);1-3,6,10H,4H2;4H,1H3
InChIKeyAADULVXEJKBDPG-UHFFFAOYSA-N
MW1775.60 g/mol
LogP19.81
Rot. Bonds14

About 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide

3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide (PubChem CID 157050630) has the molecular formula C102H120ClN11O15 and a molecular weight of 1775.60 g/mol. Its IUPAC name is 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide.

Molecular Properties

Compound Name3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
PubChem CID157050630
Molecular FormulaC102H120ClN11O15
Molecular Weight1775.60 g/mol
Exact Mass1773.87
IUPAC Name3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
SMILESCC(=O)OO.CC(C)(C)Oc1cccc(CC(N)=O)c1.Cc1[nH]c(=O)cc2cc(OC(C)(C)C)ccc12.Cc1ccc2c(C)nc(C(C)C(N)=O)cc2c1.Cc1nc(C(C)C#N)cc2cc(OC(C)(C)C)ccc12.Cc1nc(C(C)C(N)=O)cc2cc(O)ccc12.Cc1nc(Cl)cc2cc(OC(C)(C)C)ccc12.N#CCc1cccc(O)c1.NC(=O)Cc1cccc(O)c1
InChIInChI=1S/C17H20N2O.C14H16ClNO.C14H16N2O.C14H17NO2.C13H14N2O2.C12H17NO2.C8H9NO2.C8H7NO.C2H4O3/c1-11(10-18)16-9-13-8-14(20-17(3,4)5)6-7-15(13)12(2)19-16;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(15)16-9;1-8-4-5-12-10(3)16-13(7-11(12)6-8)9(2)14(15)17;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(16)15-9;1-7(13(14)17)12-6-9-5-10(16)3-4-11(9)8(2)15-12;1-12(2,3)15-10-6-4-5-9(7-10)8-11(13)14;9-8(11)5-6-2-1-3-7(10)4-6;9-5-4-7-2-1-3-8(10)6-7;1-2(3)5-4/h6-9,11H,1-5H3;5-8H,1-4H3;4-7,9H,1-3H3,(H2,15,17);5-8H,1-4H3,(H,15,16);3-7,16H,1-2H3,(H2,14,17);4-7H,8H2,1-3H3,(H2,13,14);1-4,10H,5H2,(H2,9,11);1-3,6,10H,4H2;4H,1H3
InChIKeyAADULVXEJKBDPG-UHFFFAOYSA-N
XLogP19.81
TPSA448.50 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.60
LogP ≤ 519.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide with MolForge

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Related Compounds

3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;1-(1,6-dimethylisoquinolin-3-yl)-1-methylurea;1-(6-hydroxy-1-methylisoquinolin-3-yl)-1-methylurea;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 157850452
3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;1-(1,6-dimethylisoquinolin-3-yl)-1-methylurea;N,1-dimethyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-amine;1-(6-hydroxy-1-methylisoquinolin-3-yl)-1-methylurea;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 159961500
1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid
CID 161479292

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide?
The IUPAC name of 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide (CID 157050630) is 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide.
What is the SMILES notation for 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide?
The canonical SMILES for 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide is CC(=O)OO.CC(C)(C)Oc1cccc(CC(N)=O)c1.Cc1[nH]c(=O)cc2cc(OC(C)(C)C)ccc12.Cc1ccc2c(C)nc(C(C)C(N)=O)cc2c1.Cc1nc(C(C)C#N)cc2cc(OC(C)(C)C)ccc12.Cc1nc(C(C)C(N)=O)cc2cc(O)ccc12.Cc1nc(Cl)cc2cc(OC(C)(C)C)ccc12.N#CCc1cccc(O)c1.NC(=O)Cc1cccc(O)c1.
What is the InChIKey of 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide?
The InChIKey is AADULVXEJKBDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.C14H16ClNO.C14H16N2O.C14H17NO2.C13H14N2O2.C12H17NO2.C8H9NO2.C8H7NO.C2H4O3/c1-11(10-18)16-9-13-8-14(20-17(3,4)5)6-7-15(13)12(2)19-16;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(15)16-9;1-8-4-5-12-10(3)16-13(7-11(12)6-8)9(2)14(15)17;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(16)15-9;1-7(13(14)17)12-6-9-5-10(16)3-4-11(9)8(2)15-12;1-12(2,3)15-10-6-4-5-9(7-10)8-11(13)14;9-8(11)5-6-2-1-3-7(10)4-6;9-5-4-7-2-1-3-8(10)6-7;1-2(3)5-4/h6-9,11H,1-5H3;5-8H,1-4H3;4-7,9H,1-3H3,(H2,15,17);5-8H,1-4H3,(H,15,16);3-7,16H,1-2H3,(H2,14,17);4-7H,8H2,1-3H3,(H2,13,14);1-4,10H,5H2,(H2,9,11);1-3,6,10H,4H2;4H,1H3.
What are the key properties of 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide?
3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide has a molecular weight of 1775.60 g/mol, XLogP of 19.81, 14 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide is sourced from PubChem (CID 157050630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).