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

C34H35N3O9 — CID 18398799

IUPACmethyl 7-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(CC#N)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H35N3O9/c1-34(2,3)46-33(40)36-21-9-11-22(12-10-21)37-29(32(39)45-8)28(20-16-26(42-5)30(44-7)27(17-20)43-6)23-18-25(41-4)19(13-14-35)15-24(23)31(37)38/h9-12,15-18H,13H2,1-8H3,(H,36,40)
InChIKeyZKNFNOQCAVHQBM-UHFFFAOYSA-N
MW629.67 g/mol
LogP5.89
Rot. Bonds9

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

methyl 7-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18398799) has the molecular formula C34H35N3O9 and a molecular weight of 629.67 g/mol. Its IUPAC name is methyl 7-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18398799
Molecular FormulaC34H35N3O9
Molecular Weight629.67 g/mol
Exact Mass629.24
IUPAC Namemethyl 7-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(CC#N)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H35N3O9/c1-34(2,3)46-33(40)36-21-9-11-22(12-10-21)37-29(32(39)45-8)28(20-16-26(42-5)30(44-7)27(17-20)43-6)23-18-25(41-4)19(13-14-35)15-24(23)31(37)38/h9-12,15-18H,13H2,1-8H3,(H,36,40)
InChIKeyZKNFNOQCAVHQBM-UHFFFAOYSA-N
XLogP5.89
TPSA147.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 7-(cyanomethyl)-6-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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Related Compounds

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 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 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 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-8-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399182
2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid
CID 18398924
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 7-(2-amino-2-oxoethoxy)-2-(4-aminophenyl)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399324
methyl 2-(4-aminophenyl)-7-(2-hydroxyethoxy)-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18398999
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
methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399359

Frequently Asked Questions

What is the IUPAC name of methyl 7-(cyanomethyl)-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-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18398799) is methyl 7-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-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(CC#N)cc2c(=O)n1-c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 7-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is ZKNFNOQCAVHQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O9/c1-34(2,3)46-33(40)36-21-9-11-22(12-10-21)37-29(32(39)45-8)28(20-16-26(42-5)30(44-7)27(17-20)43-6)23-18-25(41-4)19(13-14-35)15-24(23)31(37)38/h9-12,15-18H,13H2,1-8H3,(H,36,40).
What are the key properties of methyl 7-(cyanomethyl)-6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 7-(cyanomethyl)-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 629.67 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(cyanomethyl)-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 18398799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).