tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate

C36H36N4O8 — CID 10919391

IUPACtert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate
SMILESCOc1cc(-c2c(C(N)=O)n(-c3ccc(NC(=O)OC(C)(C)C)cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC
InChIInChI=1S/C36H36N4O8/c1-36(2,3)48-35(43)39-22-10-12-24(13-11-22)40-31(33(37)41)30(21-17-28(44-4)32(46-6)29(18-21)45-5)26-15-14-25(19-27(26)34(40)42)47-20-23-9-7-8-16-38-23/h7-19H,20H2,1-6H3,(H2,37,41)(H,39,43)
InChIKeyDJOQWWOQRMEKEG-UHFFFAOYSA-N
MW652.70 g/mol
LogP6.10
Rot. Bonds10

About tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate

tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate (PubChem CID 10919391) has the molecular formula C36H36N4O8 and a molecular weight of 652.70 g/mol. Its IUPAC name is tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate
PubChem CID10919391
Molecular FormulaC36H36N4O8
Molecular Weight652.70 g/mol
Exact Mass652.25
IUPAC Nametert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate
SMILESCOc1cc(-c2c(C(N)=O)n(-c3ccc(NC(=O)OC(C)(C)C)cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC
InChIInChI=1S/C36H36N4O8/c1-36(2,3)48-35(43)39-22-10-12-24(13-11-22)40-31(33(37)41)30(21-17-28(44-4)32(46-6)29(18-21)45-5)26-15-14-25(19-27(26)34(40)42)47-20-23-9-7-8-16-38-23/h7-19H,20H2,1-6H3,(H2,37,41)(H,39,43)
InChIKeyDJOQWWOQRMEKEG-UHFFFAOYSA-N
XLogP6.10
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 10210905
[4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride
CID 11050209
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399185
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-[(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
2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
CID 67497202
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 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-aminophenyl)-7-[[4-(hydroxymethyl)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 18399369
methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
CID 18398930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate (CID 10919391) is tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate is COc1cc(-c2c(C(N)=O)n(-c3ccc(NC(=O)OC(C)(C)C)cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate?
The InChIKey is DJOQWWOQRMEKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O8/c1-36(2,3)48-35(43)39-22-10-12-24(13-11-22)40-31(33(37)41)30(21-17-28(44-4)32(46-6)29(18-21)45-5)26-15-14-25(19-27(26)34(40)42)47-20-23-9-7-8-16-38-23/h7-19H,20H2,1-6H3,(H2,37,41)(H,39,43).
What are the key properties of tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate?
tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate has a molecular weight of 652.70 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-carbamoyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]carbamate is sourced from PubChem (CID 10919391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).