methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C26H30N2O8 — CID 18399107

IUPACmethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccccc2c(=O)n1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H30N2O8/c1-26(2,3)36-25(31)27(4)28-21(24(30)35-8)20(16-11-9-10-12-17(16)23(28)29)15-13-18(32-5)22(34-7)19(14-15)33-6/h9-14H,1-8H3
InChIKeyUQNGKESGXOYEFO-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399107) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18399107
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Namemethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccccc2c(=O)n1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H30N2O8/c1-26(2,3)36-25(31)27(4)28-21(24(30)35-8)20(16-11-9-10-12-17(16)23(28)29)15-13-18(32-5)22(34-7)19(14-15)33-6/h9-14H,1-8H3
InChIKeyUQNGKESGXOYEFO-UHFFFAOYSA-N
XLogP3.98
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399054
methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 139824014
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 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate
CID 139864350
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
2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
CID 139824045
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
tert-butyl N-[(2-methoxynaphthalen-1-yl)amino]-N-methylcarbamate
CID 175556090
2-[4-[6,7-dimethoxy-3-methoxycarbonyl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]acetic acid
CID 18398924
methyl 2-(4-aminophenyl)-1-oxo-8-(1-phenylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399123

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399107) is methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccccc2c(=O)n1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is UQNGKESGXOYEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-26(2,3)36-25(31)27(4)28-21(24(30)35-8)20(16-11-9-10-12-17(16)23(28)29)15-13-18(32-5)22(34-7)19(14-15)33-6/h9-14H,1-8H3.
What are the key properties of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 498.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).