4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile

C23H29N3O — CID 56723400

IUPAC4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC3(CCC(N4CC=CCC4)CC3)CC2)cc1
InChIInChI=1S/C23H29N3O/c24-18-19-4-6-20(7-5-19)22(27)26-16-12-23(13-17-26)10-8-21(9-11-23)25-14-2-1-3-15-25/h1-2,4-7,21H,3,8-17H2
InChIKeyLRASUSKOKSSWCL-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.99
Rot. Bonds2

About 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile

4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile (PubChem CID 56723400) has the molecular formula C23H29N3O and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile
PubChem CID56723400
Molecular FormulaC23H29N3O
Molecular Weight363.50 g/mol
Exact Mass363.23
IUPAC Name4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC3(CCC(N4CC=CCC4)CC3)CC2)cc1
InChIInChI=1S/C23H29N3O/c24-18-19-4-6-20(7-5-19)22(27)26-16-12-23(13-17-26)10-8-21(9-11-23)25-14-2-1-3-15-25/h1-2,4-7,21H,3,8-17H2
InChIKeyLRASUSKOKSSWCL-UHFFFAOYSA-N
XLogP3.99
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile 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

4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[4-(azetidin-3-yl)piperazine-1-carbonyl]benzonitrile
CID 66203293
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
(3R)-1-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95545433
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile
CID 11357017
4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile
CID 24794508
4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 133139578
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 22467982

Frequently Asked Questions

What is the IUPAC name of 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile?
The IUPAC name of 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile (CID 56723400) is 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile.
What is the SMILES notation for 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile?
The canonical SMILES for 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC3(CCC(N4CC=CCC4)CC3)CC2)cc1.
What is the InChIKey of 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile?
The InChIKey is LRASUSKOKSSWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c24-18-19-4-6-20(7-5-19)22(27)26-16-12-23(13-17-26)10-8-21(9-11-23)25-14-2-1-3-15-25/h1-2,4-7,21H,3,8-17H2.
What are the key properties of 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile?
4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile has a molecular weight of 363.50 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(3,6-dihydro-2H-pyridin-1-yl)-3-azaspiro[5.5]undecane-3-carbonyl]benzonitrile is sourced from PubChem (CID 56723400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).