1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide

C23H23NO7 — CID 90317207

IUPAC1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide
SMILESCNC(=O)c1c(CO)c(OC)c2cc(OC)c(OC)cc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23NO7/c1-24-23(26)21-15(10-25)22(29-4)14-9-18(28-3)17(27-2)8-13(14)20(21)12-5-6-16-19(7-12)31-11-30-16/h5-9,25H,10-11H2,1-4H3,(H,24,26)
InChIKeyZDUXCEZDMNRHII-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.11
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide

1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide (PubChem CID 90317207) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide
PubChem CID90317207
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide
SMILESCNC(=O)c1c(CO)c(OC)c2cc(OC)c(OC)cc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23NO7/c1-24-23(26)21-15(10-25)22(29-4)14-9-18(28-3)17(27-2)8-13(14)20(21)12-5-6-16-19(7-12)31-11-30-16/h5-9,25H,10-11H2,1-4H3,(H,24,26)
InChIKeyZDUXCEZDMNRHII-UHFFFAOYSA-N
XLogP3.11
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane
CID 159009410
[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate
CID 139511912
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 13418739
8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid
CID 19688728
5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
3-(1,3-benzodioxol-5-yl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083346
9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71457002
2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol
CID 11958359

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide (CID 90317207) is 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide is CNC(=O)c1c(CO)c(OC)c2cc(OC)c(OC)cc2c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide?
The InChIKey is ZDUXCEZDMNRHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-24-23(26)21-15(10-25)22(29-4)14-9-18(28-3)17(27-2)8-13(14)20(21)12-5-6-16-19(7-12)31-11-30-16/h5-9,25H,10-11H2,1-4H3,(H,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide?
1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 90317207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).