N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide

C25H31N3O3 — CID 66491090

IUPACN-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide
SMILESCC1CCCC(C)N1C(=O)NCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-15-4-3-5-16(2)27(15)25(31)26-14-17-6-12-20(13-7-17)28-23(29)21-18-8-9-19(11-10-18)22(21)24(28)30/h6-9,12-13,15-16,18-19,21-22H,3-5,10-11,14H2,1-2H3,(H,26,31)
InChIKeyDTVNXZZDJAFHLZ-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.86
Rot. Bonds3

About N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide

N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide (PubChem CID 66491090) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide
PubChem CID66491090
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide
SMILESCC1CCCC(C)N1C(=O)NCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-15-4-3-5-16(2)27(15)25(31)26-14-17-6-12-20(13-7-17)28-23(29)21-18-8-9-19(11-10-18)22(21)24(28)30/h6-9,12-13,15-16,18-19,21-22H,3-5,10-11,14H2,1-2H3,(H,26,31)
InChIKeyDTVNXZZDJAFHLZ-UHFFFAOYSA-N
XLogP3.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 53277072
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276683
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 66491077
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
N-[(3-chlorophenyl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108898698
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 66491172
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23314733

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide?
The IUPAC name of N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide (CID 66491090) is N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide?
The canonical SMILES for N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide is CC1CCCC(C)N1C(=O)NCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1.
What is the InChIKey of N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide?
The InChIKey is DTVNXZZDJAFHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-15-4-3-5-16(2)27(15)25(31)26-14-17-6-12-20(13-7-17)28-23(29)21-18-8-9-19(11-10-18)22(21)24(28)30/h6-9,12-13,15-16,18-19,21-22H,3-5,10-11,14H2,1-2H3,(H,26,31).
What are the key properties of N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide?
N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 66491090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).