methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C38H38N2O9 — CID 18399182

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cccc(OCc3ccccc3)c2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H38N2O9/c1-38(2,3)49-37(43)39-25-16-18-26(19-17-25)40-33(36(42)47-7)31(24-20-29(44-4)34(46-6)30(21-24)45-5)27-14-11-15-28(32(27)35(40)41)48-22-23-12-9-8-10-13-23/h8-21H,22H2,1-7H3,(H,39,43)
InChIKeyARNQMVXSJWWYJQ-UHFFFAOYSA-N
MW666.73 g/mol
LogP7.40
Rot. Bonds10

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399182) has the molecular formula C38H38N2O9 and a molecular weight of 666.73 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18399182
Molecular FormulaC38H38N2O9
Molecular Weight666.73 g/mol
Exact Mass666.26
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cccc(OCc3ccccc3)c2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H38N2O9/c1-38(2,3)49-37(43)39-25-16-18-26(19-17-25)40-33(36(42)47-7)31(24-20-29(44-4)34(46-6)30(21-24)45-5)27-14-11-15-28(32(27)35(40)41)48-22-23-12-9-8-10-13-23/h8-21H,22H2,1-7H3,(H,39,43)
InChIKeyARNQMVXSJWWYJQ-UHFFFAOYSA-N
XLogP7.40
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 6-methoxy-7-[(3-methoxycarbonylphenyl)methoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399284
methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
CID 70074305
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
methyl 7-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398799
methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
CID 18398930
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
methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399123
tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate
CID 10919391
methyl 2-(4-aminophenyl)-7-[(3-aminophenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
CID 70074051
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
CID 18398936
methyl 2-(4-aminophenyl)-7-[(2,3-dimethoxyphenyl)methoxy]-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399362
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399182) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cccc(OCc3ccccc3)c2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is ARNQMVXSJWWYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O9/c1-38(2,3)49-37(43)39-25-16-18-26(19-17-25)40-33(36(42)47-7)31(24-20-29(44-4)34(46-6)30(21-24)45-5)27-14-11-15-28(32(27)35(40)41)48-22-23-12-9-8-10-13-23/h8-21H,22H2,1-7H3,(H,39,43).
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 666.73 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).