9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

C16H25N5O — CID 17229261

IUPAC9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
SMILESCC1CCC2(CC1)N=C(N1CCN(C)CC1)NC(=O)C2C#N
InChIInChI=1S/C16H25N5O/c1-12-3-5-16(6-4-12)13(11-17)14(22)18-15(19-16)21-9-7-20(2)8-10-21/h12-13H,3-10H2,1-2H3,(H,18,19,22)
InChIKeyCAMJBKNKKOEKAP-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.81
Rot. Bonds

About 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile (PubChem CID 17229261) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
PubChem CID17229261
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
SMILESCC1CCC2(CC1)N=C(N1CCN(C)CC1)NC(=O)C2C#N
InChIInChI=1S/C16H25N5O/c1-12-3-5-16(6-4-12)13(11-17)14(22)18-15(19-16)21-9-7-20(2)8-10-21/h12-13H,3-10H2,1-2H3,(H,18,19,22)
InChIKeyCAMJBKNKKOEKAP-UHFFFAOYSA-N
XLogP0.81
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-2-en-2-yl)piperazine-1-carboxylate
CID 667177
7-(4-Methylpiperazin-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-7-ene-10-carbonitrile
CID 666202
ethyl 4-[(5R)-5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl]piperazine-1-carboxylate
CID 2032588
2-Amino-9-methyl-4-oxo-1,3-diazaspiro[5.5]undec-1-en-5-carbonitril
CID 72708576
4-Oxo-2-(piperidin-1-yl)-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile
CID 2984736
2-(4-Ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile
CID 5300481
2-(4-Methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-2-ene-5-carbonitrile
CID 17229244
(10R)-7-(4-methylpiperazin-4-ium-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 1837354
(10R)-7-(4-methylpiperazin-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 1837355
(10S)-7-(4-methylpiperazin-4-ium-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 1837356
(10S)-7-(4-methylpiperazin-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 1837357
(5R)-2-(4-ethylpiperazin-4-ium-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 1966129

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The IUPAC name of 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile (CID 17229261) is 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile.
What is the SMILES notation for 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The canonical SMILES for 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile is CC1CCC2(CC1)N=C(N1CCN(C)CC1)NC(=O)C2C#N.
What is the InChIKey of 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The InChIKey is CAMJBKNKKOEKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-12-3-5-16(6-4-12)13(11-17)14(22)18-15(19-16)21-9-7-20(2)8-10-21/h12-13H,3-10H2,1-2H3,(H,18,19,22).
What are the key properties of 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile has a molecular weight of 303.41 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile is sourced from PubChem (CID 17229261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).