9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile

C21H29N3O — CID 126539336

IUPAC9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile
SMILESN#CC1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1
InChIInChI=1S/C21H29N3O/c22-18-20(10-15-25-21(17-20)8-4-5-9-21)24-13-11-23(12-14-24)16-19-6-2-1-3-7-19/h1-3,6-7H,4-5,8-17H2
InChIKeyLUDAWWCSBOBDJQ-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.19
Rot. Bonds3

About 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile

9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile (PubChem CID 126539336) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile.

Molecular Properties

Compound Name9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile
PubChem CID126539336
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile
SMILESN#CC1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1
InChIInChI=1S/C21H29N3O/c22-18-20(10-15-25-21(17-20)8-4-5-9-21)24-13-11-23(12-14-24)16-19-6-2-1-3-7-19/h1-3,6-7H,4-5,8-17H2
InChIKeyLUDAWWCSBOBDJQ-UHFFFAOYSA-N
XLogP3.19
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)cyclobutane-1-carbonitrile
CID 126539189
2-benzyl-6-oxa-2-azaspiro[4.5]decane
CID 82390526
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916082
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
(6R)-8-benzyl-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 95043156
9-[(1-benzylpyrrolidin-3-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 91830355
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
1-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 22314798
2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile
CID 126539205

Frequently Asked Questions

What is the IUPAC name of 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile?
The IUPAC name of 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile (CID 126539336) is 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile.
What is the SMILES notation for 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile?
The canonical SMILES for 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile is N#CC1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1.
What is the InChIKey of 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile?
The InChIKey is LUDAWWCSBOBDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c22-18-20(10-15-25-21(17-20)8-4-5-9-21)24-13-11-23(12-14-24)16-19-6-2-1-3-7-19/h1-3,6-7H,4-5,8-17H2.
What are the key properties of 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile?
9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile has a molecular weight of 339.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-benzylpiperazin-1-yl)-6-oxaspiro[4.5]decane-9-carbonitrile is sourced from PubChem (CID 126539336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).