4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile

C20H25N3O2 — CID 129070051

IUPAC4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile
SMILESCN1CC2(CCCN(Cc3ccc(C#N)cc3)CC2)OC2(CC2)C1=O
InChIInChI=1S/C20H25N3O2/c1-22-15-19(25-20(8-9-20)18(22)24)7-2-11-23(12-10-19)14-17-5-3-16(13-21)4-6-17/h3-6H,2,7-12,14-15H2,1H3
InChIKeyXNUFLAJRYKRRRS-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.30
Rot. Bonds2

About 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile

4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile (PubChem CID 129070051) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile
PubChem CID129070051
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile
SMILESCN1CC2(CCCN(Cc3ccc(C#N)cc3)CC2)OC2(CC2)C1=O
InChIInChI=1S/C20H25N3O2/c1-22-15-19(25-20(8-9-20)18(22)24)7-2-11-23(12-10-19)14-17-5-3-16(13-21)4-6-17/h3-6H,2,7-12,14-15H2,1H3
InChIKeyXNUFLAJRYKRRRS-UHFFFAOYSA-N
XLogP2.30
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]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

(5S)-8-benzyl-13-ethyl-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-14-one
CID 129053848
4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile
CID 129070049
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
CID 107404533
3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile
CID 118560949
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 3233592
(5R)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95868973
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
1-[(4-cyanophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964591
4-[[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 72930130
(5R)-9-(1-benzofuran-5-ylmethyl)-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95719928
12-ethyl-7-(2-phenylethyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 129053879

Frequently Asked Questions

What is the IUPAC name of 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile?
The IUPAC name of 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile (CID 129070051) is 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile is CN1CC2(CCCN(Cc3ccc(C#N)cc3)CC2)OC2(CC2)C1=O.
What is the InChIKey of 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile?
The InChIKey is XNUFLAJRYKRRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-15-19(25-20(8-9-20)18(22)24)7-2-11-23(12-10-19)14-17-5-3-16(13-21)4-6-17/h3-6H,2,7-12,14-15H2,1H3.
What are the key properties of 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile?
4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile has a molecular weight of 339.44 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile is sourced from PubChem (CID 129070051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).