[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate

C26H30N2O4 — CID 166192674

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate
SMILESCCCC(=O)N1CCCC(C(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C26H30N2O4/c1-2-8-24(29)27-16-7-11-21(17-27)26(31)32-18-25(30)28-22-12-5-3-9-19(22)14-15-20-10-4-6-13-23(20)28/h3-6,9-10,12-13,21H,2,7-8,11,14-18H2,1H3
InChIKeyYAVXZEYKBOSGDT-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.03
Rot. Bonds5

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate (PubChem CID 166192674) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate
PubChem CID166192674
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate
SMILESCCCC(=O)N1CCCC(C(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C26H30N2O4/c1-2-8-24(29)27-16-7-11-21(17-27)26(31)32-18-25(30)28-22-12-5-3-9-19(22)14-15-20-10-4-6-13-23(20)28/h3-6,9-10,12-13,21H,2,7-8,11,14-18H2,1H3
InChIKeyYAVXZEYKBOSGDT-UHFFFAOYSA-N
XLogP4.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate with MolForge

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Related Compounds

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95591572
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-butanoylpiperidine-4-carboxylate
CID 86826616
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 55480342
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999787
ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994481
[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate
CID 99804222
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521887
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-3-carboxylate
CID 84553269
ethyl 1-[3-[benzoyl(propyl)amino]propanoyl]piperidine-3-carboxylate
CID 42698854
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-propanoylpiperidine-3-carboxylate
CID 55818110

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate (CID 166192674) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate is CCCC(=O)N1CCCC(C(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate?
The InChIKey is YAVXZEYKBOSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-8-24(29)27-16-7-11-21(17-27)26(31)32-18-25(30)28-22-12-5-3-9-19(22)14-15-20-10-4-6-13-23(20)28/h3-6,9-10,12-13,21H,2,7-8,11,14-18H2,1H3.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate is sourced from PubChem (CID 166192674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).