(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

C26H28N2O6 — CID 51552014

IUPAC(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
SMILESCOc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(CCc5ccccc5)C(=O)[C@@H]24)O3)cc(OC)c1OC
InChIInChI=1S/C26H28N2O6/c1-31-19-13-17(14-20(32-2)23(19)33-3)27-24(29)21-18-9-11-26(34-18)15-28(25(30)22(21)26)12-10-16-7-5-4-6-8-16/h4-9,11,13-14,18,21-22H,10,12,15H2,1-3H3,(H,27,29)/t18-,21-,22-,26-/m1/s1
InChIKeyUCKGLQDSYJPQMF-IUVOSCESSA-N
MW464.52 g/mol
LogP2.68
Rot. Bonds8

About (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

(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 (PubChem CID 51552014) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51552014
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(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
SMILESCOc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(CCc5ccccc5)C(=O)[C@@H]24)O3)cc(OC)c1OC
InChIInChI=1S/C26H28N2O6/c1-31-19-13-17(14-20(32-2)23(19)33-3)27-24(29)21-18-9-11-26(34-18)15-28(25(30)22(21)26)12-10-16-7-5-4-6-8-16/h4-9,11,13-14,18,21-22H,10,12,15H2,1-3H3,(H,27,29)/t18-,21-,22-,26-/m1/s1
InChIKeyUCKGLQDSYJPQMF-IUVOSCESSA-N
XLogP2.68
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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,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
3-(2-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 73401782
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
(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
(1R,5R,6R,7R)-N-[(2-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867321
(1S)-4-oxo-3-(oxolan-2-ylmethyl)-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176540076
(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
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861301

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(CCc5ccccc5)C(=O)[C@@H]24)O3)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is UCKGLQDSYJPQMF-IUVOSCESSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-31-19-13-17(14-20(32-2)23(19)33-3)27-24(29)21-18-9-11-26(34-18)15-28(25(30)22(21)26)12-10-16-7-5-4-6-8-16/h4-9,11,13-14,18,21-22H,10,12,15H2,1-3H3,(H,27,29)/t18-,21-,22-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51552014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).