4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile

C20H28N4O — CID 118744571

IUPAC4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
SMILESCN1CCN(C2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)CC1
InChIInChI=1S/C20H28N4O/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)18-4-2-17(15-21)3-5-18/h2-5,19H,6-14,16H2,1H3
InChIKeyDYVQYTCCGCGKCP-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.93
Rot. Bonds2

About 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile

4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile (PubChem CID 118744571) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
PubChem CID118744571
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
SMILESCN1CCN(C2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)CC1
InChIInChI=1S/C20H28N4O/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)18-4-2-17(15-21)3-5-18/h2-5,19H,6-14,16H2,1H3
InChIKeyDYVQYTCCGCGKCP-UHFFFAOYSA-N
XLogP1.93
TPSA42.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile?
The IUPAC name of 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile (CID 118744571) is 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile is CN1CCN(C2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)CC1.
What is the InChIKey of 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile?
The InChIKey is DYVQYTCCGCGKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)18-4-2-17(15-21)3-5-18/h2-5,19H,6-14,16H2,1H3.
What are the key properties of 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile?
4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile has a molecular weight of 340.47 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile is sourced from PubChem (CID 118744571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).