methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride

C39H41ClN2O9 — CID 70074305

IUPACmethyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(OCc3ccccc3)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C39H40N2O9.ClH/c1-23-30(45-5)18-25(19-31(23)46-6)34-28-20-32(47-7)33(49-22-24-12-10-9-11-13-24)21-29(28)36(42)41(35(34)37(43)48-8)27-16-14-26(15-17-27)40-38(44)50-39(2,3)4;/h9-21H,22H2,1-8H3,(H,40,44);1H
InChIKeyKPYQTNCBPSXTBC-UHFFFAOYSA-N
MW717.22 g/mol
LogP8.13
Rot. Bonds10

About methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride

methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride (PubChem CID 70074305) has the molecular formula C39H41ClN2O9 and a molecular weight of 717.22 g/mol. Its IUPAC name is methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
PubChem CID70074305
Molecular FormulaC39H41ClN2O9
Molecular Weight717.22 g/mol
Exact Mass716.25
IUPAC Namemethyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(OCc3ccccc3)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C39H40N2O9.ClH/c1-23-30(45-5)18-25(19-31(23)46-6)34-28-20-32(47-7)33(49-22-24-12-10-9-11-13-24)21-29(28)36(42)41(35(34)37(43)48-8)27-16-14-26(15-17-27)40-38(44)50-39(2,3)4;/h9-21H,22H2,1-8H3,(H,40,44);1H
InChIKeyKPYQTNCBPSXTBC-UHFFFAOYSA-N
XLogP8.13
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.22
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride with MolForge

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Related Compounds

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 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 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride
CID 18398936
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399182
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 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)-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-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
CID 18398965
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398844
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride
CID 18399224
methyl 2-(4-aminophenyl)-6-methoxy-7-[(4-nitrophenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 70074026
2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid
CID 18398924

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of 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) is methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(OCc3ccccc3)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1.Cl.
What is the InChIKey of methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is KPYQTNCBPSXTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O9.ClH/c1-23-30(45-5)18-25(19-31(23)46-6)34-28-20-32(47-7)33(49-22-24-12-10-9-11-13-24)21-29(28)36(42)41(35(34)37(43)48-8)27-16-14-26(15-17-27)40-38(44)50-39(2,3)4;/h9-21H,22H2,1-8H3,(H,40,44);1H.
What are the key properties of methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride?
methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 717.22 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 70074305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).