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

C24H22N2O5 — CID 51551968

IUPAC(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C24H22N2O5/c27-22(25-16-6-7-17-19(12-16)30-14-29-17)20-18-8-10-24(31-18)13-26(23(28)21(20)24)11-9-15-4-2-1-3-5-15/h1-8,10,12,18,20-21H,9,11,13-14H2,(H,25,27)/t18-,20+,21-,24-/m1/s1
InChIKeyIVKMPXCBBGKRGU-LOCCHRAXSA-N
MW418.45 g/mol
LogP2.38
Rot. Bonds5

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

(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 51551968) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID51551968
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C24H22N2O5/c27-22(25-16-6-7-17-19(12-16)30-14-29-17)20-18-8-10-24(31-18)13-26(23(28)21(20)24)11-9-15-4-2-1-3-5-15/h1-8,10,12,18,20-21H,9,11,13-14H2,(H,25,27)/t18-,20+,21-,24-/m1/s1
InChIKeyIVKMPXCBBGKRGU-LOCCHRAXSA-N
XLogP2.38
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98768078
(1S,5S,6S,7S)-N-(3-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 23304159
(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,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
(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,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,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 23304184
(1S,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542524
methyl (1R,5S,6R,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1085850

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 51551968) is (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is IVKMPXCBBGKRGU-LOCCHRAXSA-N. The full InChI is InChI=1S/C24H22N2O5/c27-22(25-16-6-7-17-19(12-16)30-14-29-17)20-18-8-10-24(31-18)13-26(23(28)21(20)24)11-9-15-4-2-1-3-5-15/h1-8,10,12,18,20-21H,9,11,13-14H2,(H,25,27)/t18-,20+,21-,24-/m1/s1.
What are the key properties of (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 51551968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).