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

C19H27N3O3 — CID 53277072

IUPACN-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide
SMILESCC1CCCC(C)N1C(=O)NCN1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C19H27N3O3/c1-11-4-3-5-12(2)22(11)19(25)20-10-21-17(23)15-13-6-7-14(9-8-13)16(15)18(21)24/h6-7,11-16H,3-5,8-10H2,1-2H3,(H,20,25)
InChIKeySNHXTDJTHBBIBL-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.11
Rot. Bonds2

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

N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide (PubChem CID 53277072) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide
PubChem CID53277072
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide
SMILESCC1CCCC(C)N1C(=O)NCN1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C19H27N3O3/c1-11-4-3-5-12(2)22(11)19(25)20-10-21-17(23)15-13-6-7-14(9-8-13)16(15)18(21)24/h6-7,11-16H,3-5,8-10H2,1-2H3,(H,20,25)
InChIKeySNHXTDJTHBBIBL-UHFFFAOYSA-N
XLogP2.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.11
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-[[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
1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98231849
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide
CID 98304275
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98231042
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98305408
N-(methoxymethyl)-2,6-dimethylpiperidine-1-carboxamide
CID 110675943
N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
CID 100581104
methyl 2-[(2,6-dimethylpiperidine-1-carbonyl)amino]acetate
CID 127581766
(2S,6R)-N-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxamide
CID 93056889
3-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-hydroxypropanoic acid
CID 104968030
N-[(4-chlorophenoxy)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108885242

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide?
The IUPAC name of N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide (CID 53277072) is N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide?
The canonical SMILES for N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide is CC1CCCC(C)N1C(=O)NCN1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide?
The InChIKey is SNHXTDJTHBBIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-11-4-3-5-12(2)22(11)19(25)20-10-21-17(23)15-13-6-7-14(9-8-13)16(15)18(21)24/h6-7,11-16H,3-5,8-10H2,1-2H3,(H,20,25).
What are the key properties of N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide?
N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 53277072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).