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

C28H33NO8 — CID 10885725

IUPACmethyl 2-cyclohexyl-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)n1C1CCCCC1
InChIInChI=1S/C28H33NO8/c1-32-20-14-18-19(15-21(20)33-2)27(30)29(17-10-8-7-9-11-17)25(28(31)37-6)24(18)16-12-22(34-3)26(36-5)23(13-16)35-4/h12-15,17H,7-11H2,1-6H3
InChIKeyOQUAHLCOZXYCKM-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.00
Rot. Bonds8

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

methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 10885725) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID10885725
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Namemethyl 2-cyclohexyl-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)n1C1CCCCC1
InChIInChI=1S/C28H33NO8/c1-32-20-14-18-19(15-21(20)33-2)27(30)29(17-10-8-7-9-11-17)25(28(31)37-6)24(18)16-12-22(34-3)26(36-5)23(13-16)35-4/h12-15,17H,7-11H2,1-6H3
InChIKeyOQUAHLCOZXYCKM-UHFFFAOYSA-N
XLogP5.00
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 10885725) is methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-cyclohexyl-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)n1C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is OQUAHLCOZXYCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO8/c1-32-20-14-18-19(15-21(20)33-2)27(30)29(17-10-8-7-9-11-17)25(28(31)37-6)24(18)16-12-22(34-3)26(36-5)23(13-16)35-4/h12-15,17H,7-11H2,1-6H3.
What are the key properties of methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 511.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 10885725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).