methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate

C27H28N2O5 — CID 137496314

IUPACmethyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(OC)c(C)c(OC)cc2c(-c2cc3cc(C)c(C)c(OC)c3c(C)n2)n1
InChIInChI=1S/C27H28N2O5/c1-13-9-17-10-20(28-16(4)23(17)26(33-7)14(13)2)24-18-12-22(31-5)15(3)25(32-6)19(18)11-21(29-24)27(30)34-8/h9-12H,1-8H3
InChIKeyWRCLKPPGMSWKPM-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.50
Rot. Bonds5

About methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate

methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate (PubChem CID 137496314) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate
PubChem CID137496314
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Namemethyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(OC)c(C)c(OC)cc2c(-c2cc3cc(C)c(C)c(OC)c3c(C)n2)n1
InChIInChI=1S/C27H28N2O5/c1-13-9-17-10-20(28-16(4)23(17)26(33-7)14(13)2)24-18-12-22(31-5)15(3)25(32-6)19(18)11-21(29-24)27(30)34-8/h9-12H,1-8H3
InChIKeyWRCLKPPGMSWKPM-UHFFFAOYSA-N
XLogP5.50
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate?
The IUPAC name of methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate (CID 137496314) is methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate is COC(=O)c1cc2c(OC)c(C)c(OC)cc2c(-c2cc3cc(C)c(C)c(OC)c3c(C)n2)n1.
What is the InChIKey of methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate?
The InChIKey is WRCLKPPGMSWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-13-9-17-10-20(28-16(4)23(17)26(33-7)14(13)2)24-18-12-22(31-5)15(3)25(32-6)19(18)11-21(29-24)27(30)34-8/h9-12H,1-8H3.
What are the key properties of methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate?
methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dimethoxy-1-(8-methoxy-1,6,7-trimethylisoquinolin-3-yl)-6-methylisoquinoline-3-carboxylate is sourced from PubChem (CID 137496314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).