2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid

C30H29NO10 — CID 18398924

IUPAC2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C30H29NO10/c1-36-21-14-19-20(15-22(21)37-2)29(34)31(18-9-7-16(8-10-18)11-25(32)33)27(30(35)41-6)26(19)17-12-23(38-3)28(40-5)24(13-17)39-4/h7-10,12-15H,11H2,1-6H3,(H,32,33)
InChIKeyNQSAOMMHVMCNKU-UHFFFAOYSA-N
MW563.56 g/mol
LogP4.11
Rot. Bonds10

About 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid

2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid (PubChem CID 18398924) has the molecular formula C30H29NO10 and a molecular weight of 563.56 g/mol. Its IUPAC name is 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid
PubChem CID18398924
Molecular FormulaC30H29NO10
Molecular Weight563.56 g/mol
Exact Mass563.18
IUPAC Name2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C30H29NO10/c1-36-21-14-19-20(15-22(21)37-2)29(34)31(18-9-7-16(8-10-18)11-25(32)33)27(30(35)41-6)26(19)17-12-23(38-3)28(40-5)24(13-17)39-4/h7-10,12-15H,11H2,1-6H3,(H,32,33)
InChIKeyNQSAOMMHVMCNKU-UHFFFAOYSA-N
XLogP4.11
TPSA131.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid (CID 18398924) is 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid?
The InChIKey is NQSAOMMHVMCNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO10/c1-36-21-14-19-20(15-22(21)37-2)29(34)31(18-9-7-16(8-10-18)11-25(32)33)27(30(35)41-6)26(19)17-12-23(38-3)28(40-5)24(13-17)39-4/h7-10,12-15H,11H2,1-6H3,(H,32,33).
What are the key properties of 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid?
2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid has a molecular weight of 563.56 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid is sourced from PubChem (CID 18398924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).