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

C27H32N2O8 — CID 11730938

IUPACmethyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCCCC1
InChIInChI=1S/C27H32N2O8/c1-32-19-14-17-18(15-20(19)33-2)26(30)29(28-10-8-7-9-11-28)24(27(31)37-6)23(17)16-12-21(34-3)25(36-5)22(13-16)35-4/h12-15H,7-11H2,1-6H3
InChIKeyXJMIBJPTNHWENJ-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.62
Rot. Bonds8

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

methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 11730938) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID11730938
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Namemethyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCCCC1
InChIInChI=1S/C27H32N2O8/c1-32-19-14-17-18(15-20(19)33-2)26(30)29(28-10-8-7-9-11-28)24(27(31)37-6)23(17)16-12-21(34-3)25(36-5)22(13-16)35-4/h12-15H,7-11H2,1-6H3
InChIKeyXJMIBJPTNHWENJ-UHFFFAOYSA-N
XLogP3.62
TPSA97.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 11730938) is methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-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)n1N1CCCCC1.
What is the InChIKey of methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is XJMIBJPTNHWENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-32-19-14-17-18(15-20(19)33-2)26(30)29(28-10-8-7-9-11-28)24(27(31)37-6)23(17)16-12-21(34-3)25(36-5)22(13-16)35-4/h12-15H,7-11H2,1-6H3.
What are the key properties of methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-1-oxo-2-piperidin-1-yl-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 11730938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).