[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate

C24H26N2O7 — CID 98278503

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O7/c27-19(13-3-9-18(10-4-13)26(31)32)12-33-24(30)14-5-7-17(8-6-14)25-22(28)20-15-1-2-16(11-15)21(20)23(25)29/h3-4,9-10,14-17,20-21H,1-2,5-8,11-12H2/t14?,15-,16-,17?,20-,21+/m0/s1
InChIKeyZSGIBJFFLPNFER-XUTOSOFYSA-N
MW454.48 g/mol
LogP2.91
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate (PubChem CID 98278503) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
PubChem CID98278503
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
SMILESO=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O7/c27-19(13-3-9-18(10-4-13)26(31)32)12-33-24(30)14-5-7-17(8-6-14)25-22(28)20-15-1-2-16(11-15)21(20)23(25)29/h3-4,9-10,14-17,20-21H,1-2,5-8,11-12H2/t14?,15-,16-,17?,20-,21+/m0/s1
InChIKeyZSGIBJFFLPNFER-XUTOSOFYSA-N
XLogP2.91
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880442
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11871277
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 2950913
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 11893168
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124717520
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98185498
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
CID 21175978
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 6551405
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124723151
[2-(4-methylphenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
CID 4680853
phenacyl 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 98183225
(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 28958327

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate (CID 98278503) is [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate is O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate?
The InChIKey is ZSGIBJFFLPNFER-XUTOSOFYSA-N. The full InChI is InChI=1S/C24H26N2O7/c27-19(13-3-9-18(10-4-13)26(31)32)12-33-24(30)14-5-7-17(8-6-14)25-22(28)20-15-1-2-16(11-15)21(20)23(25)29/h3-4,9-10,14-17,20-21H,1-2,5-8,11-12H2/t14?,15-,16-,17?,20-,21+/m0/s1.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 98278503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).