[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

C24H25Cl2NO5 — CID 21175978

IUPAC[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
SMILESO=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H25Cl2NO5/c25-15-5-8-17(18(26)10-15)19(28)11-32-24(31)12-3-6-16(7-4-12)27-22(29)20-13-1-2-14(9-13)21(20)23(27)30/h5,8,10,12-14,16,20-21H,1-4,6-7,9,11H2/t12?,13-,14-,16?,20-,21+/m1/s1
InChIKeyGCBVSFUWLHVUAY-UAWWDEGYSA-N
MW478.37 g/mol
LogP4.31
Rot. Bonds5

About [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

[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 (PubChem CID 21175978) has the molecular formula C24H25Cl2NO5 and a molecular weight of 478.37 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID21175978
Molecular FormulaC24H25Cl2NO5
Molecular Weight478.37 g/mol
Exact Mass477.11
IUPAC Name[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
SMILESO=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H25Cl2NO5/c25-15-5-8-17(18(26)10-15)19(28)11-32-24(31)12-3-6-16(7-4-12)27-22(29)20-13-1-2-14(9-13)21(20)23(27)30/h5,8,10,12-14,16,20-21H,1-4,6-7,9,11H2/t12?,13-,14-,16?,20-,21+/m1/s1
InChIKeyGCBVSFUWLHVUAY-UAWWDEGYSA-N
XLogP4.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 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-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
CID 3828867
[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
N-(2,4-dichlorophenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 98278602
[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
N-(2,5-dichlorophenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
CID 3321542
2,4-dichloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98324351
N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
CID 2951116
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98280177
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3273430
[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,2S,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 21311336
N-(3,4-dichlorophenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 21175975

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [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?
The InChIKey is GCBVSFUWLHVUAY-UAWWDEGYSA-N. The full InChI is InChI=1S/C24H25Cl2NO5/c25-15-5-8-17(18(26)10-15)19(28)11-32-24(31)12-3-6-16(7-4-12)27-22(29)20-13-1-2-14(9-13)21(20)23(27)30/h5,8,10,12-14,16,20-21H,1-4,6-7,9,11H2/t12?,13-,14-,16?,20-,21+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 478.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 21175978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).