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

C26H27N3O7 — CID 99980873

IUPAC(1S,5R,6R,7S)-3-(4-acetamidophenyl)-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(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC
InChIInChI=1S/C26H27N3O7/c1-14(30)27-15-5-7-17(8-6-15)29-13-26-10-9-18(36-26)21(22(26)25(29)32)24(31)28-16-11-19(33-2)23(35-4)20(12-16)34-3/h5-12,18,21-22H,13H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22-,26+/m0/s1
InChIKeyJGTYYGOXBQQZLB-HPSBNLBRSA-N
MW493.52 g/mol
LogP2.60
Rot. Bonds7

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

(1S,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 99980873) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is (1S,5R,6R,7S)-3-(4-acetamidophenyl)-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,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID99980873
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name(1S,5R,6R,7S)-3-(4-acetamidophenyl)-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(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC
InChIInChI=1S/C26H27N3O7/c1-14(30)27-15-5-7-17(8-6-15)29-13-26-10-9-18(36-26)21(22(26)25(29)32)24(31)28-16-11-19(33-2)23(35-4)20(12-16)34-3/h5-12,18,21-22H,13H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22-,26+/m0/s1
InChIKeyJGTYYGOXBQQZLB-HPSBNLBRSA-N
XLogP2.60
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S,5R,6R,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 41062281
(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
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
(1S,5R,7S)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808827
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
(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521291
3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924743
(1R,5R,6S,7S)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 97038094
(1S,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551991

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7S)-3-(4-acetamidophenyl)-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,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99980873) is (1S,5R,6R,7S)-3-(4-acetamidophenyl)-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,5R,6R,7S)-3-(4-acetamidophenyl)-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,5R,6R,7S)-3-(4-acetamidophenyl)-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(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC.
What is the InChIKey of (1S,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is JGTYYGOXBQQZLB-HPSBNLBRSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-14(30)27-15-5-7-17(8-6-15)29-13-26-10-9-18(36-26)21(22(26)25(29)32)24(31)28-16-11-19(33-2)23(35-4)20(12-16)34-3/h5-12,18,21-22H,13H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22-,26+/m0/s1.
What are the key properties of (1S,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5R,6R,7S)-3-(4-acetamidophenyl)-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 493.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7S)-3-(4-acetamidophenyl)-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 99980873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).