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

C25H24N2O5 — CID 124793293

IUPACmethyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@@H](c2ccccc2)C4)cc1
InChIInChI=1S/C25H24N2O5/c1-32-25(31)15-7-9-17(10-8-15)26-20(28)13-27-23(29)21-16-11-18(14-5-3-2-4-6-14)19(12-16)22(21)24(27)30/h2-10,16,18-19,21-22H,11-13H2,1H3,(H,26,28)/t16-,18+,19+,21+,22+/m0/s1
InChIKeyWCRQSCXWTPREOC-JTYVBTRNSA-N
MW432.48 g/mol
LogP2.84
Rot. Bonds5

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

methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate (PubChem CID 124793293) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate
PubChem CID124793293
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Namemethyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@@H](c2ccccc2)C4)cc1
InChIInChI=1S/C25H24N2O5/c1-32-25(31)15-7-9-17(10-8-15)26-20(28)13-27-23(29)21-16-11-18(14-5-3-2-4-6-14)19(12-16)22(21)24(27)30/h2-10,16,18-19,21-22H,11-13H2,1H3,(H,26,28)/t16-,18+,19+,21+,22+/m0/s1
InChIKeyWCRQSCXWTPREOC-JTYVBTRNSA-N
XLogP2.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-bromophenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 124722957
N-(4-bromo-3,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98319493
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-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178074
2-[(1R,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 51980319
2-[(1R,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178072
N-(4-bromo-2,3-dimethylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98319496
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98280614
N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98106759
[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124724698
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124713287
4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
CID 18555948

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate (CID 124793293) is methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@@H](c2ccccc2)C4)cc1.
What is the InChIKey of methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate?
The InChIKey is WCRQSCXWTPREOC-JTYVBTRNSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-32-25(31)15-7-9-17(10-8-15)26-20(28)13-27-23(29)21-16-11-18(14-5-3-2-4-6-14)19(12-16)22(21)24(27)30/h2-10,16,18-19,21-22H,11-13H2,1H3,(H,26,28)/t16-,18+,19+,21+,22+/m0/s1.
What are the key properties of methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate has a molecular weight of 432.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 124793293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).