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

C36H43N3O10 — CID 18399194

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

methyl 7-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399194) has the molecular formula C36H43N3O10 and a molecular weight of 677.75 g/mol. Its IUPAC name is methyl 7-[2-(dimethylamino)ethoxy]-6-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-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• PubChem CID: 18399194
• Molecular Formula: C36H43N3O10
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.29
• IUPAC Name: methyl 7-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCCN(C)C)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H43N3O10/c1-36(2,3)49-35(42)37-22-11-13-23(14-12-22)39-31(34(41)47-10)30(21-17-28(44-7)32(46-9)29(18-21)45-8)24-19-26(43-6)27(20-25(24)33(39)40)48-16-15-38(4)5/h11-14,17-20H,15-16H2,1-10H3,(H,37,42)
• InChIKey: FLNACWNGYJPQDQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 136.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(dimethylamino)ethoxy]-6-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-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399194) is methyl 7-[2-(dimethylamino)ethoxy]-6-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-[2-(dimethylamino)ethoxy]-6-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-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCCN(C)C)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 7-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

The InChIKey is FLNACWNGYJPQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O10/c1-36(2,3)49-35(42)37-22-11-13-23(14-12-22)39-31(34(41)47-10)30(21-17-28(44-7)32(46-9)29(18-21)45-8)24-19-26(43-6)27(20-25(24)33(39)40)48-16-15-38(4)5/h11-14,17-20H,15-16H2,1-10H3,(H,37,42).

What are the key properties of methyl 7-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?

methyl 7-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 677.75 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[2-(dimethylamino)ethoxy]-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).