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

C40H40N2O11 — CID 18398800

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

methyl 7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18398800) has the molecular formula C40H40N2O11 and a molecular weight of 724.76 g/mol. Its IUPAC name is methyl 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 Name: methyl 7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• PubChem CID: 18398800
• Molecular Formula: C40H40N2O11
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.26
• IUPAC Name: methyl 7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• SMILES: COC(=O)c1ccc(COc2ccc3c(-c4cc(OC)c(OC)c(OC)c4)c(C(=O)OC)n(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(=O)c3c2)cc1
• InChI: InChI=1S/C40H40N2O11/c1-40(2,3)53-39(46)41-26-13-15-27(16-14-26)42-34(38(45)51-8)33(25-19-31(47-4)35(49-6)32(20-25)48-5)29-18-17-28(21-30(29)36(42)43)52-22-23-9-11-24(12-10-23)37(44)50-7/h9-21H,22H2,1-8H3,(H,41,46)
• InChIKey: VVCXULKPOMNESD-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 149.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 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 7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18398800) is methyl 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 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 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(COc2ccc3c(-c4cc(OC)c(OC)c(OC)c4)c(C(=O)OC)n(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(=O)c3c2)cc1.

What is the InChIKey of methyl 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 VVCXULKPOMNESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O11/c1-40(2,3)53-39(46)41-26-13-15-27(16-14-26)42-34(38(45)51-8)33(25-19-31(47-4)35(49-6)32(20-25)48-5)29-18-17-28(21-30(29)36(42)43)52-22-23-9-11-24(12-10-23)37(44)50-7/h9-21H,22H2,1-8H3,(H,41,46).

What are the key properties of methyl 7-[(4-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

methyl 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 724.76 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 18398800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).