methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate

C26H25NO8 — CID 172838975

IUPACmethyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate
SMILESCOC(=O)C1(CO)C=CC2=C(c3cc4c(cc3CC2=O)OCO4)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C26H25NO8/c1-31-17-5-4-15(21(10-17)32-2)12-27-24-18(6-7-26(27,13-28)25(30)33-3)20(29)8-16-9-22-23(11-19(16)24)35-14-34-22/h4-7,9-11,28H,8,12-14H2,1-3H3
InChIKeyWNRMGQDWAKDUTN-UHFFFAOYSA-N
MW479.49 g/mol
LogP2.24
Rot. Bonds6

About methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate

methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate (PubChem CID 172838975) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate
PubChem CID172838975
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Namemethyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate
SMILESCOC(=O)C1(CO)C=CC2=C(c3cc4c(cc3CC2=O)OCO4)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C26H25NO8/c1-31-17-5-4-15(21(10-17)32-2)12-27-24-18(6-7-26(27,13-28)25(30)33-3)20(29)8-16-9-22-23(11-19(16)24)35-14-34-22/h4-7,9-11,28H,8,12-14H2,1-3H3
InChIKeyWNRMGQDWAKDUTN-UHFFFAOYSA-N
XLogP2.24
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetamido-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 70577436
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155817371
3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 51366122
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid
CID 172802922
3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
CID 82140683
1-[(2,4-dimethoxyphenyl)methyl]-3-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 22580982
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one
CID 102431032

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate?
The IUPAC name of methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate (CID 172838975) is methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate?
The canonical SMILES for methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate is COC(=O)C1(CO)C=CC2=C(c3cc4c(cc3CC2=O)OCO4)N1Cc1ccc(OC)cc1OC.
What is the InChIKey of methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate?
The InChIKey is WNRMGQDWAKDUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO8/c1-31-17-5-4-15(21(10-17)32-2)12-27-24-18(6-7-26(27,13-28)25(30)33-3)20(29)8-16-9-22-23(11-19(16)24)35-14-34-22/h4-7,9-11,28H,8,12-14H2,1-3H3.
What are the key properties of methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate?
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate is sourced from PubChem (CID 172838975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).