[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C31H27NO6 — CID 98319538

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]4C3=O)[C@@H](c3ccccc3)C5)cc2)c1
InChIInChI=1S/C31H27NO6/c1-37-23-9-5-8-20(14-23)26(33)17-38-31(36)19-10-12-22(13-11-19)32-29(34)27-21-15-24(18-6-3-2-4-7-18)25(16-21)28(27)30(32)35/h2-14,21,24-25,27-28H,15-17H2,1H3/t21-,24+,25+,27+,28-/m0/s1
InChIKeyMEAUOUHBXBTOMS-SQIAJRMJSA-N
MW509.56 g/mol
LogP4.66
Rot. Bonds7

About [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98319538) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID98319538
Molecular FormulaC31H27NO6
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]4C3=O)[C@@H](c3ccccc3)C5)cc2)c1
InChIInChI=1S/C31H27NO6/c1-37-23-9-5-8-20(14-23)26(33)17-38-31(36)19-10-12-22(13-11-19)32-29(34)27-21-15-24(18-6-3-2-4-7-18)25(16-21)28(27)30(32)35/h2-14,21,24-25,27-28H,15-17H2,1H3/t21-,24+,25+,27+,28-/m0/s1
InChIKeyMEAUOUHBXBTOMS-SQIAJRMJSA-N
XLogP4.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate with MolForge

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280836
[4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 124718418
phenacyl 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183317
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280802
[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 5108510
(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183593
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183308
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98281066
[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 124714566
[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 2,4-dichlorobenzoate
CID 124714507
pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 19644829

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 98319538) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@@H]4C3=O)[C@@H](c3ccccc3)C5)cc2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is MEAUOUHBXBTOMS-SQIAJRMJSA-N. The full InChI is InChI=1S/C31H27NO6/c1-37-23-9-5-8-20(14-23)26(33)17-38-31(36)19-10-12-22(13-11-19)32-29(34)27-21-15-24(18-6-3-2-4-7-18)25(16-21)28(27)30(32)35/h2-14,21,24-25,27-28H,15-17H2,1H3/t21-,24+,25+,27+,28-/m0/s1.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 509.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98319538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).