methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C41H42N2O12 — CID 18399457

IUPACmethyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cc3c(=O)n(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(C(=O)OC)c(-c4cc(OC)c(OC)c(OC)c4)c3cc2OC)cc1
InChIInChI=1S/C41H42N2O12/c1-41(2,3)55-40(47)42-26-14-16-27(17-15-26)43-35(39(46)53-9)34(25-18-32(49-5)36(51-7)33(19-25)50-6)28-20-30(48-4)31(21-29(28)37(43)44)54-22-23-10-12-24(13-11-23)38(45)52-8/h10-21H,22H2,1-9H3,(H,42,47)
InChIKeyFFLVWCLJFHVKQM-UHFFFAOYSA-N
MW754.79 g/mol
LogP7.19
Rot. Bonds12

About methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399457) has the molecular formula C41H42N2O12 and a molecular weight of 754.79 g/mol. Its IUPAC name is methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18399457
Molecular FormulaC41H42N2O12
Molecular Weight754.79 g/mol
Exact Mass754.27
IUPAC Namemethyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cc3c(=O)n(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(C(=O)OC)c(-c4cc(OC)c(OC)c(OC)c4)c3cc2OC)cc1
InChIInChI=1S/C41H42N2O12/c1-41(2,3)55-40(47)42-26-14-16-27(17-15-26)43-35(39(46)53-9)34(25-18-32(49-5)36(51-7)33(19-25)50-6)28-20-30(48-4)31(21-29(28)37(43)44)54-22-23-10-12-24(13-11-23)38(45)52-8/h10-21H,22H2,1-9H3,(H,42,47)
InChIKeyFFLVWCLJFHVKQM-UHFFFAOYSA-N
XLogP7.19
TPSA159.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-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-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399457) is methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1ccc(COc2cc3c(=O)n(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(C(=O)OC)c(-c4cc(OC)c(OC)c(OC)c4)c3cc2OC)cc1.
What is the InChIKey of methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is FFLVWCLJFHVKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O12/c1-41(2,3)55-40(47)42-26-14-16-27(17-15-26)43-35(39(46)53-9)34(25-18-32(49-5)36(51-7)33(19-25)50-6)28-20-30(48-4)31(21-29(28)37(43)44)54-22-23-10-12-24(13-11-23)38(45)52-8/h10-21H,22H2,1-9H3,(H,42,47).
What are the key properties of methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 754.79 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).