(5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile

C22H29N5O — CID 28962937

IUPAC(5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESN#C[C@@H]1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCCCC2
InChIInChI=1S/C22H29N5O/c23-16-19-20(28)24-21(25-22(19)10-6-1-2-7-11-22)27-14-12-26(13-15-27)17-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-15,17H2,(H,24,25,28)/t19-/m1/s1
InChIKeyMDBNWYKOLRZENB-LJQANCHMSA-N
MW379.51 g/mol
LogP2.52
Rot. Bonds2

About (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile

(5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (PubChem CID 28962937) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name(5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
PubChem CID28962937
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESN#C[C@@H]1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCCCC2
InChIInChI=1S/C22H29N5O/c23-16-19-20(28)24-21(25-22(19)10-6-1-2-7-11-22)27-14-12-26(13-15-27)17-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-15,17H2,(H,24,25,28)/t19-/m1/s1
InChIKeyMDBNWYKOLRZENB-LJQANCHMSA-N
XLogP2.52
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The IUPAC name of (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (CID 28962937) is (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.
What is the SMILES notation for (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The canonical SMILES for (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is N#C[C@@H]1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCCCC2.
What is the InChIKey of (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The InChIKey is MDBNWYKOLRZENB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N5O/c23-16-19-20(28)24-21(25-22(19)10-6-1-2-7-11-22)27-14-12-26(13-15-27)17-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-15,17H2,(H,24,25,28)/t19-/m1/s1.
What are the key properties of (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
(5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is sourced from PubChem (CID 28962937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).