ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate

C25H24N2O6 — CID 176527464

IUPACethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2C3C=C[C@]4(CN(c5ccc(OC)cc5)C(=O)C24)O3)c1
InChIInChI=1S/C25H24N2O6/c1-3-32-24(30)15-5-4-6-16(13-15)26-22(28)20-19-11-12-25(33-19)14-27(23(29)21(20)25)17-7-9-18(31-2)10-8-17/h4-13,19-21H,3,14H2,1-2H3,(H,26,28)/t19?,20?,21?,25-/m1/s1
InChIKeyYIZDFQHPOKSVMG-YFPZQXOMSA-N
MW448.48 g/mol
LogP2.80
Rot. Bonds6

About ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate

ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate (PubChem CID 176527464) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
PubChem CID176527464
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Nameethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2C3C=C[C@]4(CN(c5ccc(OC)cc5)C(=O)C24)O3)c1
InChIInChI=1S/C25H24N2O6/c1-3-32-24(30)15-5-4-6-16(13-15)26-22(28)20-19-11-12-25(33-19)14-27(23(29)21(20)25)17-7-9-18(31-2)10-8-17/h4-13,19-21H,3,14H2,1-2H3,(H,26,28)/t19?,20?,21?,25-/m1/s1
InChIKeyYIZDFQHPOKSVMG-YFPZQXOMSA-N
XLogP2.80
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.80
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

ethyl 3-[[(1S,5S,6R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 41008962
ethyl 3-[[(1R,5R,6S,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 124577616
(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,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,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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate (CID 176527464) is ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2C3C=C[C@]4(CN(c5ccc(OC)cc5)C(=O)C24)O3)c1.
What is the InChIKey of ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate?
The InChIKey is YIZDFQHPOKSVMG-YFPZQXOMSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-3-32-24(30)15-5-4-6-16(13-15)26-22(28)20-19-11-12-25(33-19)14-27(23(29)21(20)25)17-7-9-18(31-2)10-8-17/h4-13,19-21H,3,14H2,1-2H3,(H,26,28)/t19?,20?,21?,25-/m1/s1.
What are the key properties of ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate?
ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate has a molecular weight of 448.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate is sourced from PubChem (CID 176527464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).