methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate

C32H29N3O6 — CID 139824028

IUPACmethyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1Cc1ccncc1
InChIInChI=1S/C32H29N3O6/c1-20-27(38-2)15-22(16-28(20)39-3)29-25-9-8-24(41-19-23-7-5-6-12-34-23)17-26(25)31(36)35(30(29)32(37)40-4)18-21-10-13-33-14-11-21/h5-17H,18-19H2,1-4H3
InChIKeyUVIWVMYJJXSOPX-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.20
Rot. Bonds9

About methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate

methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate (PubChem CID 139824028) has the molecular formula C32H29N3O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate
PubChem CID139824028
Molecular FormulaC32H29N3O6
Molecular Weight551.60 g/mol
Exact Mass551.21
IUPAC Namemethyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1Cc1ccncc1
InChIInChI=1S/C32H29N3O6/c1-20-27(38-2)15-22(16-28(20)39-3)29-25-9-8-24(41-19-23-7-5-6-12-34-23)17-26(25)31(36)35(30(29)32(37)40-4)18-21-10-13-33-14-11-21/h5-17H,18-19H2,1-4H3
InChIKeyUVIWVMYJJXSOPX-UHFFFAOYSA-N
XLogP5.20
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 10210905
methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 139824002
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate
CID 18398929
[4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride
CID 11050209
methyl 2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 70085128
methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 139824014
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(pyrazin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
CID 18398826
tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate
CID 10919391
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxoisoquinoline-3-carboxylate
CID 18399044
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399185
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate;dihydrochloride
CID 18398904
methyl 2-morpholin-4-yl-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398872

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate (CID 139824028) is methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1Cc1ccncc1.
What is the InChIKey of methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate?
The InChIKey is UVIWVMYJJXSOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6/c1-20-27(38-2)15-22(16-28(20)39-3)29-25-9-8-24(41-19-23-7-5-6-12-34-23)17-26(25)31(36)35(30(29)32(37)40-4)18-21-10-13-33-14-11-21/h5-17H,18-19H2,1-4H3.
What are the key properties of methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate?
methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate has a molecular weight of 551.60 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethoxy-4-methylphenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 139824028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).