methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C27H31NO8 — CID 11733770

IUPACmethyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1C1CCCC1
InChIInChI=1S/C27H31NO8/c1-31-19-13-17-18(14-20(19)32-2)26(29)28(16-9-7-8-10-16)24(27(30)36-6)23(17)15-11-21(33-3)25(35-5)22(12-15)34-4/h11-14,16H,7-10H2,1-6H3
InChIKeyHACAFFGPXWOQBQ-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.61
Rot. Bonds8

About methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 11733770) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID11733770
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Namemethyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1C1CCCC1
InChIInChI=1S/C27H31NO8/c1-31-19-13-17-18(14-20(19)32-2)26(29)28(16-9-7-8-10-16)24(27(30)36-6)23(17)15-11-21(33-3)25(35-5)22(12-15)34-4/h11-14,16H,7-10H2,1-6H3
InChIKeyHACAFFGPXWOQBQ-UHFFFAOYSA-N
XLogP4.61
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 11733770) is methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is HACAFFGPXWOQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO8/c1-31-19-13-17-18(14-20(19)32-2)26(29)28(16-9-7-8-10-16)24(27(30)36-6)23(17)15-11-21(33-3)25(35-5)22(12-15)34-4/h11-14,16H,7-10H2,1-6H3.
What are the key properties of methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 11733770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).