2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid

C29H26BrNO10 — CID 18399268

IUPAC2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid
SMILESCOC(=O)c1c(-c2cc(Br)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1cccc(OCC(=O)O)c1
InChIInChI=1S/C29H26BrNO10/c1-36-21-12-18-19(13-22(21)37-2)28(34)31(16-7-6-8-17(11-16)41-14-24(32)33)26(29(35)40-5)25(18)15-9-20(30)27(39-4)23(10-15)38-3/h6-13H,14H2,1-5H3,(H,32,33)
InChIKeyWFVWOAXLKDVADB-UHFFFAOYSA-N
MW628.43 g/mol
LogP4.70
Rot. Bonds10

About 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid

2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid (PubChem CID 18399268) has the molecular formula C29H26BrNO10 and a molecular weight of 628.43 g/mol. Its IUPAC name is 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid
PubChem CID18399268
Molecular FormulaC29H26BrNO10
Molecular Weight628.43 g/mol
Exact Mass627.07
IUPAC Name2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid
SMILESCOC(=O)c1c(-c2cc(Br)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1cccc(OCC(=O)O)c1
InChIInChI=1S/C29H26BrNO10/c1-36-21-12-18-19(13-22(21)37-2)28(34)31(16-7-6-8-17(11-16)41-14-24(32)33)26(29(35)40-5)25(18)15-9-20(30)27(39-4)23(10-15)38-3/h6-13H,14H2,1-5H3,(H,32,33)
InChIKeyWFVWOAXLKDVADB-UHFFFAOYSA-N
XLogP4.70
TPSA131.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid
CID 18398924
methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399359
methyl 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399324
methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
CID 70074051
methyl 2-(4-aminophenyl)-7-[(2,3-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399362
methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18398999
methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399339
methyl 2-(4-aminophenyl)-7-[(2,5-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399368
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399185
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-2-(2-piperazin-1-ylethyl)isoquinoline-3-carboxylate;dihydrochloride
CID 18399375
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
CID 18398936
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398844

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid (CID 18399268) is 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid is COC(=O)c1c(-c2cc(Br)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid?
The InChIKey is WFVWOAXLKDVADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrNO10/c1-36-21-12-18-19(13-22(21)37-2)28(34)31(16-7-6-8-17(11-16)41-14-24(32)33)26(29(35)40-5)25(18)15-9-20(30)27(39-4)23(10-15)38-3/h6-13H,14H2,1-5H3,(H,32,33).
What are the key properties of 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid?
2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid has a molecular weight of 628.43 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3-methoxycarbonyl-1-oxoisoquinolin-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 18399268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).