(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

C20H25N5O — CID 2039929

IUPAC(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
SMILESN#C[C@@H]1C(=O)NC(N2CCN(c3ccccc3)CC2)=NC12CCCCC2
InChIInChI=1S/C20H25N5O/c21-15-17-18(26)22-19(23-20(17)9-5-2-6-10-20)25-13-11-24(12-14-25)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-14H2,(H,22,23,26)/t17-/m1/s1
InChIKeyWTPCNJYZYTZVHC-QGZVFWFLSA-N
MW351.45 g/mol
LogP2.14
Rot. Bonds1

About (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile (PubChem CID 2039929) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
PubChem CID2039929
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
SMILESN#C[C@@H]1C(=O)NC(N2CCN(c3ccccc3)CC2)=NC12CCCCC2
InChIInChI=1S/C20H25N5O/c21-15-17-18(26)22-19(23-20(17)9-5-2-6-10-20)25-13-11-24(12-14-25)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-14H2,(H,22,23,26)/t17-/m1/s1
InChIKeyWTPCNJYZYTZVHC-QGZVFWFLSA-N
XLogP2.14
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457162
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 16585486
(5S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457160
(5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457161
(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457165
(5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 28962937
(10S)-7-(2,3-dihydroindol-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 41026737
9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 17229261
4-isocyanato-1-phenylpiperidine-4-carbonitrile
CID 106821197
(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
CID 86309083
4-[2-(2-methoxyphenyl)-2-oxoethyl]-2-(4-phenylpiperazin-1-yl)-1,4-dihydroimidazol-5-one
CID 130214972
4-[2-(2-bromophenyl)-2-oxoethyl]-2-(4-phenylpiperazin-1-yl)-1,4-dihydroimidazol-5-one
CID 130215015

Frequently Asked Questions

What is the IUPAC name of (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The IUPAC name of (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile (CID 2039929) is (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile.
What is the SMILES notation for (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The canonical SMILES for (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile is N#C[C@@H]1C(=O)NC(N2CCN(c3ccccc3)CC2)=NC12CCCCC2.
What is the InChIKey of (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The InChIKey is WTPCNJYZYTZVHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N5O/c21-15-17-18(26)22-19(23-20(17)9-5-2-6-10-20)25-13-11-24(12-14-25)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-14H2,(H,22,23,26)/t17-/m1/s1.
What are the key properties of (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile is sourced from PubChem (CID 2039929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).