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

C26H26N2O8 — CID 92504439

IUPAC(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc(OC)c1OC
InChIInChI=1S/C26H26N2O8/c1-31-19-9-15(10-20(32-2)23(19)33-3)27-24(29)21-17-6-7-26(36-17)12-28(25(30)22(21)26)11-14-4-5-16-18(8-14)35-13-34-16/h4-10,17,21-22H,11-13H2,1-3H3,(H,27,29)/t17-,21-,22-,26-/m1/s1
InChIKeyXACIRPTZHLKPIE-RZJPEOLTSA-N
MW494.50 g/mol
LogP2.36
Rot. Bonds7

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

(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 92504439) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID92504439
Molecular FormulaC26H26N2O8
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Name(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc(OC)c1OC
InChIInChI=1S/C26H26N2O8/c1-31-19-9-15(10-20(32-2)23(19)33-3)27-24(29)21-17-6-7-26(36-17)12-28(25(30)22(21)26)11-14-4-5-16-18(8-14)35-13-34-16/h4-10,17,21-22H,11-13H2,1-3H3,(H,27,29)/t17-,21-,22-,26-/m1/s1
InChIKeyXACIRPTZHLKPIE-RZJPEOLTSA-N
XLogP2.36
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 163057302
(1R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 163057304
(1R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100886659
(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
(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
(1R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 162977863
(1R,5R,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98211348
(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98211350
(1S,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51552014
(1S,5S,6R,7R)-4-oxo-3-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51552013
(1R,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40854663
(1S,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309350

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 92504439) is (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc(OC)c1OC.
What is the InChIKey of (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is XACIRPTZHLKPIE-RZJPEOLTSA-N. The full InChI is InChI=1S/C26H26N2O8/c1-31-19-9-15(10-20(32-2)23(19)33-3)27-24(29)21-17-6-7-26(36-17)12-28(25(30)22(21)26)11-14-4-5-16-18(8-14)35-13-34-16/h4-10,17,21-22H,11-13H2,1-3H3,(H,27,29)/t17-,21-,22-,26-/m1/s1.
What are the key properties of (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 92504439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).