methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C21H22N2O6 — CID 18399054

IUPACmethyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCNn1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C21H22N2O6/c1-22-23-18(21(25)29-5)17(13-8-6-7-9-14(13)20(23)24)12-10-15(26-2)19(28-4)16(11-12)27-3/h6-11,22H,1-5H3
InChIKeyFFEZWRPOXSNFTN-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.65
Rot. Bonds6

About methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399054) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18399054
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCNn1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C21H22N2O6/c1-22-23-18(21(25)29-5)17(13-8-6-7-9-14(13)20(23)24)12-10-15(26-2)19(28-4)16(11-12)27-3/h6-11,22H,1-5H3
InChIKeyFFEZWRPOXSNFTN-UHFFFAOYSA-N
XLogP2.65
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399107
methyl 7-(4-aminophenyl)-1-oxido-8-oxo-5-(3,4,5-trimethoxyphenyl)-1,7-naphthyridin-1-ium-6-carboxylate
CID 139864350
methyl 2-morpholin-4-yl-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398872
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
methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399339
methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399359
methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
CID 10210905
methyl 2-(4-aminophenyl)-1-oxo-8-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;dihydrochloride
CID 18398930
6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060905
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-6-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18399185
methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 139824014

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399054) is methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is CNn1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2ccccc2c1=O.
What is the InChIKey of methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is FFEZWRPOXSNFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-22-23-18(21(25)29-5)17(13-8-6-7-9-14(13)20(23)24)12-10-15(26-2)19(28-4)16(11-12)27-3/h6-11,22H,1-5H3.
What are the key properties of methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).