N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

C22H20N2O7 — CID 11475768

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCOc1ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n3c2c1OCC3CO
InChIInChI=1S/C22H20N2O7/c1-28-17-5-3-13-7-15(22(27)24-14(9-25)10-29-20(17)19(13)24)21(26)23-8-12-2-4-16-18(6-12)31-11-30-16/h2-7,14,25H,8-11H2,1H3,(H,23,26)
InChIKeyYKVBZSIRVJLPSN-UHFFFAOYSA-N
MW424.41 g/mol
LogP1.59
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (PubChem CID 11475768) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
PubChem CID11475768
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCOc1ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n3c2c1OCC3CO
InChIInChI=1S/C22H20N2O7/c1-28-17-5-3-13-7-15(22(27)24-14(9-25)10-29-20(17)19(13)24)21(26)23-8-12-2-4-16-18(6-12)31-11-30-16/h2-7,14,25H,8-11H2,1H3,(H,23,26)
InChIKeyYKVBZSIRVJLPSN-UHFFFAOYSA-N
XLogP1.59
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide 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

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-oxo-1-phenylpyridine-3-carboxamide
CID 119099694
N-(1,3-benzodioxol-5-ylmethyl)-2-imino-8-methoxychromene-3-carboxamide
CID 19289020
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30151119
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide
CID 23555608
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-carboxamide
CID 5307755
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111844081

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (CID 11475768) is N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is COc1ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n3c2c1OCC3CO.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The InChIKey is YKVBZSIRVJLPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-28-17-5-3-13-7-15(22(27)24-14(9-25)10-29-20(17)19(13)24)21(26)23-8-12-2-4-16-18(6-12)31-11-30-16/h2-7,14,25H,8-11H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(hydroxymethyl)-6-methoxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is sourced from PubChem (CID 11475768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).