(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

C24H24N2O6 — CID 154808827

IUPAC(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
SMILESCOc1ccc(N2C[C@@]34C=C[C@H](O3)C(C(=O)Nc3ccc(OC)c(OC)c3)[C@H]4C2=O)cc1
InChIInChI=1S/C24H24N2O6/c1-29-16-7-5-15(6-8-16)26-13-24-11-10-18(32-24)20(21(24)23(26)28)22(27)25-14-4-9-17(30-2)19(12-14)31-3/h4-12,18,20-21H,13H2,1-3H3,(H,25,27)/t18-,20?,21-,24+/m0/s1
InChIKeyNKGOUZCCDHHQKG-BASXYRPUSA-N
MW436.46 g/mol
LogP2.64
Rot. Bonds6

About (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

(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 (PubChem CID 154808827) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154808827
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name(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
SMILESCOc1ccc(N2C[C@@]34C=C[C@H](O3)C(C(=O)Nc3ccc(OC)c(OC)c3)[C@H]4C2=O)cc1
InChIInChI=1S/C24H24N2O6/c1-29-16-7-5-15(6-8-16)26-13-24-11-10-18(32-24)20(21(24)23(26)28)22(27)25-14-4-9-17(30-2)19(12-14)31-3/h4-12,18,20-21H,13H2,1-3H3,(H,25,27)/t18-,20?,21-,24+/m0/s1
InChIKeyNKGOUZCCDHHQKG-BASXYRPUSA-N
XLogP2.64
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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,7R)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639447
(1S,5S,6R,7S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861434
(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
(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
(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
(1S,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 110210971
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C[C@@]34C=C[C@H](O3)C(C(=O)Nc3ccc(OC)c(OC)c3)[C@H]4C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is NKGOUZCCDHHQKG-BASXYRPUSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-29-16-7-5-15(6-8-16)26-13-24-11-10-18(32-24)20(21(24)23(26)28)22(27)25-14-4-9-17(30-2)19(12-14)31-3/h4-12,18,20-21H,13H2,1-3H3,(H,25,27)/t18-,20?,21-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154808827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).