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

C96H114ClN13O12 — CID 159961500

IUPAC3-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
SMILESCC(C)(C)Oc1cccc(CC(N)=O)c1.CNc1cc2cc(OC(C)(C)C)ccc2c(C)n1.Cc1[nH]c(=O)cc2cc(OC(C)(C)C)ccc12.Cc1ccc2c(C)nc(N(C)C(N)=O)cc2c1.Cc1nc(Cl)cc2cc(OC(C)(C)C)ccc12.Cc1nc(N(C)C(N)=O)cc2cc(O)ccc12.N#CCc1cccc(O)c1.NC(=O)Cc1cccc(O)c1
InChIInChI=1S/C15H20N2O.C14H16ClNO.C14H17NO2.C13H15N3O.C12H13N3O2.C12H17NO2.C8H9NO2.C8H7NO/c1-10-13-7-6-12(18-15(2,3)4)8-11(13)9-14(16-5)17-10;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(15)16-9;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(16)15-9;1-8-4-5-11-9(2)15-12(7-10(11)6-8)16(3)13(14)17;1-7-10-4-3-9(16)5-8(10)6-11(14-7)15(2)12(13)17;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/h6-9H,1-5H3,(H,16,17);5-8H,1-4H3;5-8H,1-4H3,(H,15,16);4-7H,1-3H3,(H2,14,17);3-6,16H,1-2H3,(H2,13,17);4-7H,8H2,1-3H3,(H2,13,14);1-4,10H,5H2,(H2,9,11);1-3,6,10H,4H2
InChIKeyODJVQZDYINDXMO-UHFFFAOYSA-N
MW1677.50 g/mol
LogP19.05
Rot. Bonds12

About 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

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 (PubChem CID 159961500) has the molecular formula C96H114ClN13O12 and a molecular weight of 1677.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159961500
Molecular FormulaC96H114ClN13O12
Molecular Weight1677.50 g/mol
Exact Mass1675.84
IUPAC Name3-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
SMILESCC(C)(C)Oc1cccc(CC(N)=O)c1.CNc1cc2cc(OC(C)(C)C)ccc2c(C)n1.Cc1[nH]c(=O)cc2cc(OC(C)(C)C)ccc12.Cc1ccc2c(C)nc(N(C)C(N)=O)cc2c1.Cc1nc(Cl)cc2cc(OC(C)(C)C)ccc12.Cc1nc(N(C)C(N)=O)cc2cc(O)ccc12.N#CCc1cccc(O)c1.NC(=O)Cc1cccc(O)c1
InChIInChI=1S/C15H20N2O.C14H16ClNO.C14H17NO2.C13H15N3O.C12H13N3O2.C12H17NO2.C8H9NO2.C8H7NO/c1-10-13-7-6-12(18-15(2,3)4)8-11(13)9-14(16-5)17-10;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(15)16-9;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(16)15-9;1-8-4-5-11-9(2)15-12(7-10(11)6-8)16(3)13(14)17;1-7-10-4-3-9(16)5-8(10)6-11(14-7)15(2)12(13)17;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/h6-9H,1-5H3,(H,16,17);5-8H,1-4H3;5-8H,1-4H3,(H,15,16);4-7H,1-3H3,(H2,14,17);3-6,16H,1-2H3,(H2,13,17);4-7H,8H2,1-3H3,(H2,13,14);1-4,10H,5H2,(H2,9,11);1-3,6,10H,4H2
InChIKeyODJVQZDYINDXMO-UHFFFAOYSA-N
XLogP19.05
TPSA396.69 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001677.50
LogP ≤ 519.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
N-benzyl-1-chloro-6-methoxy-N-methylisoquinolin-3-amine;3-[benzyl(methyl)amino]-6-methoxy-2H-isoquinolin-1-one;benzyl(methyl)cyanamide;1-chloro-3-ethyl-6-methoxyisoquinoline;1-chloro-N-ethyl-6-methoxy-N-methylisoquinolin-3-amine;N-methyl-1-phenylmethanamine
CID 162113604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Oc1cccc(CC(N)=O)c1.CNc1cc2cc(OC(C)(C)C)ccc2c(C)n1.Cc1[nH]c(=O)cc2cc(OC(C)(C)C)ccc12.Cc1ccc2c(C)nc(N(C)C(N)=O)cc2c1.Cc1nc(Cl)cc2cc(OC(C)(C)C)ccc12.Cc1nc(N(C)C(N)=O)cc2cc(O)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;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?
The InChIKey is ODJVQZDYINDXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C14H16ClNO.C14H17NO2.C13H15N3O.C12H13N3O2.C12H17NO2.C8H9NO2.C8H7NO/c1-10-13-7-6-12(18-15(2,3)4)8-11(13)9-14(16-5)17-10;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(15)16-9;1-9-12-6-5-11(17-14(2,3)4)7-10(12)8-13(16)15-9;1-8-4-5-11-9(2)15-12(7-10(11)6-8)16(3)13(14)17;1-7-10-4-3-9(16)5-8(10)6-11(14-7)15(2)12(13)17;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/h6-9H,1-5H3,(H,16,17);5-8H,1-4H3;5-8H,1-4H3,(H,15,16);4-7H,1-3H3,(H2,14,17);3-6,16H,1-2H3,(H2,13,17);4-7H,8H2,1-3H3,(H2,13,14);1-4,10H,5H2,(H2,9,11);1-3,6,10H,4H2.
What are the key properties of 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?
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 has a molecular weight of 1677.50 g/mol, XLogP of 19.05, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159961500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).