1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C23H29NO3 — CID 2942010

IUPAC1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)N3CCC(Cc4ccccc4)CC3)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C23H29NO3/c1-21(2)22(3)11-12-23(21,19(26)18(22)25)20(27)24-13-9-17(10-14-24)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyHMXOJFWZKFSVNF-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.43
Rot. Bonds3

About 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 2942010) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID2942010
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)N3CCC(Cc4ccccc4)CC3)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C23H29NO3/c1-21(2)22(3)11-12-23(21,19(26)18(22)25)20(27)24-13-9-17(10-14-24)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyHMXOJFWZKFSVNF-UHFFFAOYSA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione with MolForge

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Related Compounds

2-[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2431807
(1S)-7,7-dimethyl-1-(2-oxo-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)bicyclo[2.2.1]heptan-2-one
CID 44351004
4-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 2898163
(1R)-7,7-dimethyl-1-(2-oxo-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)bicyclo[2.2.1]heptan-2-one
CID 71456175
Glutarimide, N-cyclohexyl-2,2-diallyl-3-oxo-4-phenyl-
CID 3044072
2-(2-Oxo-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)cyclohexan-1-one
CID 10381541
1-(4-Acetyl-4-phenylpiperidin-1-yl)-3-cyclopentylpropan-1-one
CID 134125745
[(1R,4R)-1-phenyl-5-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
CID 171344654
3,3-dimethyl-2-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 2950385
N,N-dibenzyl-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-4-carboxamide
CID 2921356
4,7,7-trimethyl-N-(4-methylbenzyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2984501
2-Benzyl-5,5-dimethyl-2-[2-oxo-2-(1-piperidinyl)ethyl]-1,3-cyclohexanedione
CID 56693354

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 2942010) is 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC12CCC(C(=O)N3CCC(Cc4ccccc4)CC3)(C(=O)C1=O)C2(C)C.
What is the InChIKey of 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is HMXOJFWZKFSVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-21(2)22(3)11-12-23(21,19(26)18(22)25)20(27)24-13-9-17(10-14-24)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3.
What are the key properties of 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 367.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 2942010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).