N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide

C22H25ClN2O4 — CID 2951116

IUPACN-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1O)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1
InChIInChI=1S/C22H25ClN2O4/c23-14-5-8-16(17(26)10-14)24-20(27)11-3-6-15(7-4-11)25-21(28)18-12-1-2-13(9-12)19(18)22(25)29/h5,8,10-13,15,18-19,26H,1-4,6-7,9H2,(H,24,27)
InChIKeyMIKMYFBIXGOICR-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.57
Rot. Bonds3

About N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide

N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide (PubChem CID 2951116) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
PubChem CID2951116
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC NameN-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1O)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1
InChIInChI=1S/C22H25ClN2O4/c23-14-5-8-16(17(26)10-14)24-20(27)11-3-6-15(7-4-11)25-21(28)18-12-1-2-13(9-12)19(18)22(25)29/h5,8,10-13,15,18-19,26H,1-4,6-7,9H2,(H,24,27)
InChIKeyMIKMYFBIXGOICR-UHFFFAOYSA-N
XLogP3.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-(2,5-dichlorophenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
CID 3321542
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-(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-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 21175974
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-[(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-[(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
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
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-isoquinolin-8-ylcyclohexane-1-carboxamide
CID 56949895
9-amino-N-(4-chloro-2-hydroxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120993419

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide (CID 2951116) is N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide is O=C(Nc1ccc(Cl)cc1O)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1.
What is the InChIKey of N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide?
The InChIKey is MIKMYFBIXGOICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c23-14-5-8-16(17(26)10-14)24-20(27)11-3-6-15(7-4-11)25-21(28)18-12-1-2-13(9-12)19(18)22(25)29/h5,8,10-13,15,18-19,26H,1-4,6-7,9H2,(H,24,27).
What are the key properties of N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide?
N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 2951116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).