6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane

C45H52N2O12S — CID 159787544

IUPAC6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
SMILESC.C.C.CCOC(=O)c1cnc(C(=O)c2cccc(OC)c2)c2cc(OC)c(OC)cc12.COc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.S
InChIInChI=1S/C22H21NO6.C20H17NO6.3CH4.H2S/c1-5-29-22(25)17-12-23-20(21(24)13-7-6-8-14(9-13)26-2)16-11-19(28-4)18(27-3)10-15(16)17;1-25-12-6-4-5-11(7-12)19(22)18-14-9-17(27-3)16(26-2)8-13(14)15(10-21-18)20(23)24;;;;/h6-12H,5H2,1-4H3;4-10H,1-3H3,(H,23,24);3*1H4;1H2
InChIKeyNIDIAXKDHXSHTP-UHFFFAOYSA-N
MW844.98 g/mol
LogP8.88
Rot. Bonds13

About 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane

6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane (PubChem CID 159787544) has the molecular formula C45H52N2O12S and a molecular weight of 844.98 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane.

Molecular Properties

Compound Name6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
PubChem CID159787544
Molecular FormulaC45H52N2O12S
Molecular Weight844.98 g/mol
Exact Mass844.32
IUPAC Name6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
SMILESC.C.C.CCOC(=O)c1cnc(C(=O)c2cccc(OC)c2)c2cc(OC)c(OC)cc12.COc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.S
InChIInChI=1S/C22H21NO6.C20H17NO6.3CH4.H2S/c1-5-29-22(25)17-12-23-20(21(24)13-7-6-8-14(9-13)26-2)16-11-19(28-4)18(27-3)10-15(16)17;1-25-12-6-4-5-11(7-12)19(22)18-14-9-17(27-3)16(26-2)8-13(14)15(10-21-18)20(23)24;;;;/h6-12H,5H2,1-4H3;4-10H,1-3H3,(H,23,24);3*1H4;1H2
InChIKeyNIDIAXKDHXSHTP-UHFFFAOYSA-N
XLogP8.88
TPSA178.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.98
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

1-[3-(2-hydroxyethoxy)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11326961
6-methoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
CID 57390973
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
CID 131725821
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 22048418
6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate
CID 91086273
1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
CID 21034858
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
CID 11166544
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86595629
6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid
CID 11432279
1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11200490
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
CID 142966475
[6,7-dimethoxy-4-(1-methyltetrazol-5-yl)isoquinolin-1-yl]-(3-ethoxyphenyl)methanone
CID 22048233

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane?
The IUPAC name of 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane (CID 159787544) is 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane.
What is the SMILES notation for 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane?
The canonical SMILES for 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane is C.C.C.CCOC(=O)c1cnc(C(=O)c2cccc(OC)c2)c2cc(OC)c(OC)cc12.COc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.S.
What is the InChIKey of 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane?
The InChIKey is NIDIAXKDHXSHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6.C20H17NO6.3CH4.H2S/c1-5-29-22(25)17-12-23-20(21(24)13-7-6-8-14(9-13)26-2)16-11-19(28-4)18(27-3)10-15(16)17;1-25-12-6-4-5-11(7-12)19(22)18-14-9-17(27-3)16(26-2)8-13(14)15(10-21-18)20(23)24;;;;/h6-12H,5H2,1-4H3;4-10H,1-3H3,(H,23,24);3*1H4;1H2.
What are the key properties of 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane?
6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane has a molecular weight of 844.98 g/mol, XLogP of 8.88, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane is sourced from PubChem (CID 159787544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).