2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

C23H33N5O2 — CID 70743685

IUPAC2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESCCN1CCN(CCN2CC3(CCN(Cc4ccccc4C#N)CC3)OC2=O)CC1
InChIInChI=1S/C23H33N5O2/c1-2-25-11-13-26(14-12-25)15-16-28-19-23(30-22(28)29)7-9-27(10-8-23)18-21-6-4-3-5-20(21)17-24/h3-6H,2,7-16,18-19H2,1H3
InChIKeyXLTFTDBDWVFDPA-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.98
Rot. Bonds6

About 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (PubChem CID 70743685) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
PubChem CID70743685
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESCCN1CCN(CCN2CC3(CCN(Cc4ccccc4C#N)CC3)OC2=O)CC1
InChIInChI=1S/C23H33N5O2/c1-2-25-11-13-26(14-12-25)15-16-28-19-23(30-22(28)29)7-9-27(10-8-23)18-21-6-4-3-5-20(21)17-24/h3-6H,2,7-16,18-19H2,1H3
InChIKeyXLTFTDBDWVFDPA-UHFFFAOYSA-N
XLogP1.98
TPSA63.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70746992
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
8-(2,3-dihydroxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70749314
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70727405
8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile
CID 91558624
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(thiophene-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70759723
2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66901875
8-(2-amino-2-methylpropyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70705001
8-(2-aminoacetyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;dihydrochloride
CID 154895699
8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70723568
2-[[8-(2-chloro-6-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66901800

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (CID 70743685) is 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is CCN1CCN(CCN2CC3(CCN(Cc4ccccc4C#N)CC3)OC2=O)CC1.
What is the InChIKey of 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The InChIKey is XLTFTDBDWVFDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-2-25-11-13-26(14-12-25)15-16-28-19-23(30-22(28)29)7-9-27(10-8-23)18-21-6-4-3-5-20(21)17-24/h3-6H,2,7-16,18-19H2,1H3.
What are the key properties of 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile has a molecular weight of 411.55 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 70743685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).