N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide

C22H24Cl2N2O3 — CID 21175974

IUPACN-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C22H24Cl2N2O3/c23-16-8-5-14(10-17(16)24)25-20(27)11-3-6-15(7-4-11)26-21(28)18-12-1-2-13(9-12)19(18)22(26)29/h5,8,10-13,15,18-19H,1-4,6-7,9H2,(H,25,27)/t11?,12-,13-,15?,18-,19+/m1/s1
InChIKeyCEVXNXJGTYHRCT-STJBYZHISA-N
MW435.35 g/mol
LogP4.52
Rot. Bonds3

About N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide

N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide (PubChem CID 21175974) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
PubChem CID21175974
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC NameN-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C22H24Cl2N2O3/c23-16-8-5-14(10-17(16)24)25-20(27)11-3-6-15(7-4-11)26-21(28)18-12-1-2-13(9-12)19(18)22(26)29/h5,8,10-13,15,18-19H,1-4,6-7,9H2,(H,25,27)/t11?,12-,13-,15?,18-,19+/m1/s1
InChIKeyCEVXNXJGTYHRCT-STJBYZHISA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 98278609
N-(2,5-dichlorophenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
CID 3321542
4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 98278715
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
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
N-(2,3-dichlorophenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 6594097
N-(2,5-dichlorophenyl)-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-carboxamide
CID 98449124
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide
CID 56949895
1-cyclobutyl-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 110687616
4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 124714266
N-(4-bromophenyl)-4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
CID 98189042

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide (CID 21175974) is N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The InChIKey is CEVXNXJGTYHRCT-STJBYZHISA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c23-16-8-5-14(10-17(16)24)25-20(27)11-3-6-15(7-4-11)26-21(28)18-12-1-2-13(9-12)19(18)22(26)29/h5,8,10-13,15,18-19H,1-4,6-7,9H2,(H,25,27)/t11?,12-,13-,15?,18-,19+/m1/s1.
What are the key properties of N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide has a molecular weight of 435.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 21175974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).