acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride

C44H61ClN8O7 — CID 158762150

IUPACacetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride
SMILESCC(=O)O.CCOC(=O)N1CCC2(CC(=O)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(C#N)(c4ccccn4)CC3)C2)C1.Cl.N#CC1(c2ccccn2)CCNCC1
InChIInChI=1S/C21H28N4O2.C11H13N3.C10H15NO3.C2H4O2.ClH/c1-2-27-19(26)25-10-6-20(16-25)13-17(14-20)24-11-7-21(15-22,8-12-24)18-5-3-4-9-23-18;12-9-11(4-7-13-8-5-11)10-3-1-2-6-14-10;1-2-14-9(13)11-4-3-10(7-11)5-8(12)6-10;1-2(3)4;/h3-5,9,17H,2,6-8,10-14,16H2,1H3;1-3,6,13H,4-5,7-8H2;2-7H2,1H3;1H3,(H,3,4);1H
InChIKeyYYXFGPOKMNOOPZ-UHFFFAOYSA-N
MW849.47 g/mol
LogP5.89
Rot. Bonds5

About acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride

acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride (PubChem CID 158762150) has the molecular formula C44H61ClN8O7 and a molecular weight of 849.47 g/mol. Its IUPAC name is acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Nameacetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride
PubChem CID158762150
Molecular FormulaC44H61ClN8O7
Molecular Weight849.47 g/mol
Exact Mass848.44
IUPAC Nameacetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride
SMILESCC(=O)O.CCOC(=O)N1CCC2(CC(=O)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(C#N)(c4ccccn4)CC3)C2)C1.Cl.N#CC1(c2ccccn2)CCNCC1
InChIInChI=1S/C21H28N4O2.C11H13N3.C10H15NO3.C2H4O2.ClH/c1-2-27-19(26)25-10-6-20(16-25)13-17(14-20)24-11-7-21(15-22,8-12-24)18-5-3-4-9-23-18;12-9-11(4-7-13-8-5-11)10-3-1-2-6-14-10;1-2-14-9(13)11-4-3-10(7-11)5-8(12)6-10;1-2(3)4;/h3-5,9,17H,2,6-8,10-14,16H2,1H3;1-3,6,13H,4-5,7-8H2;2-7H2,1H3;1H3,(H,3,4);1H
InChIKeyYYXFGPOKMNOOPZ-UHFFFAOYSA-N
XLogP5.89
TPSA202.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.47
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 23194322
ethyl 2-[4-(3-hydroxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118294937
ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate
CID 118294701
ethyl 2-[4-[1-[acetyl(ethyl)amino]propyl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;N-ethyl-N-(1-piperidin-4-ylpropyl)acetamide;methane
CID 158408994
ethyl 2-(4-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 122539524
ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 126511819
ethyl 2-(4-benzyl-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 155307631
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
ethyl 2,8-diazaspiro[4.5]decane-2-carboxylate;ethyl 8-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate;methane;spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 159394805
ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 148940983
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
ethyl (6R)-6-[4-(3-piperazin-1-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850152

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride?
The IUPAC name of acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride (CID 158762150) is acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride.
What is the SMILES notation for acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride?
The canonical SMILES for acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride is CC(=O)O.CCOC(=O)N1CCC2(CC(=O)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(C#N)(c4ccccn4)CC3)C2)C1.Cl.N#CC1(c2ccccn2)CCNCC1.
What is the InChIKey of acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride?
The InChIKey is YYXFGPOKMNOOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C11H13N3.C10H15NO3.C2H4O2.ClH/c1-2-27-19(26)25-10-6-20(16-25)13-17(14-20)24-11-7-21(15-22,8-12-24)18-5-3-4-9-23-18;12-9-11(4-7-13-8-5-11)10-3-1-2-6-14-10;1-2-14-9(13)11-4-3-10(7-11)5-8(12)6-10;1-2(3)4;/h3-5,9,17H,2,6-8,10-14,16H2,1H3;1-3,6,13H,4-5,7-8H2;2-7H2,1H3;1H3,(H,3,4);1H.
What are the key properties of acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride?
acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride has a molecular weight of 849.47 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;4-pyridin-2-ylpiperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 158762150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).