(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C20H22N2O7 — CID 51523203

IUPAC(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOC(CNC(=O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2)OC
InChIInChI=1S/C20H22N2O7/c1-25-15(26-2)8-21-18(23)16-13-5-6-20(29-13)9-22(19(24)17(16)20)11-3-4-12-14(7-11)28-10-27-12/h3-7,13,15-17H,8-10H2,1-2H3,(H,21,23)/t13-,16+,17-,20-/m1/s1
InChIKeyUBDMSVQMWZTODT-IULIOSHDSA-N
MW402.40 g/mol
LogP0.44
Rot. Bonds6

About (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 51523203) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID51523203
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOC(CNC(=O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2)OC
InChIInChI=1S/C20H22N2O7/c1-25-15(26-2)8-21-18(23)16-13-5-6-20(29-13)9-22(19(24)17(16)20)11-3-4-12-14(7-11)28-10-27-12/h3-7,13,15-17H,8-10H2,1-2H3,(H,21,23)/t13-,16+,17-,20-/m1/s1
InChIKeyUBDMSVQMWZTODT-IULIOSHDSA-N
XLogP0.44
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-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

(1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 96565072
3-(1,3-benzodioxol-5-yl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 73257150
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40854640
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867527
(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40816095
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124762748
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504428
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51446368
(1S,5R,6R,7S)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98209323
(1R,5S,7R)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 131665016
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124836224
(1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51552003

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 51523203) is (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COC(CNC(=O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2)OC.
What is the InChIKey of (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is UBDMSVQMWZTODT-IULIOSHDSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-25-15(26-2)8-21-18(23)16-13-5-6-20(29-13)9-22(19(24)17(16)20)11-3-4-12-14(7-11)28-10-27-12/h3-7,13,15-17H,8-10H2,1-2H3,(H,21,23)/t13-,16+,17-,20-/m1/s1.
What are the key properties of (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 51523203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).