4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

C22H27N5O — CID 126914888

IUPAC4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(CCn3nc4c(cc3=O)CCCC4)CC2)cc1
InChIInChI=1S/C22H27N5O/c23-16-18-5-7-19(8-6-18)17-26-11-9-25(10-12-26)13-14-27-22(28)15-20-3-1-2-4-21(20)24-27/h5-8,15H,1-4,9-14,17H2
InChIKeyMNNIQEOXWUWFSF-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.81
Rot. Bonds5

About 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 126914888) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID126914888
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(CCn3nc4c(cc3=O)CCCC4)CC2)cc1
InChIInChI=1S/C22H27N5O/c23-16-18-5-7-19(8-6-18)17-26-11-9-25(10-12-26)13-14-27-22(28)15-20-3-1-2-4-21(20)24-27/h5-8,15H,1-4,9-14,17H2
InChIKeyMNNIQEOXWUWFSF-UHFFFAOYSA-N
XLogP1.81
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 126854408
2-[2-[4-[(1-methyl-6-oxo-2-pyridinyl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914968
4-cyano-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277293
2-[2-[4-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915161
2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915022
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 139680137
2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914877
2-[2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915131
2-[2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914549
2-[2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914913
2-[2-[4-[2-(3-methylimidazol-4-yl)ethyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915027
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (CID 126914888) is 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(CCn3nc4c(cc3=O)CCCC4)CC2)cc1.
What is the InChIKey of 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is MNNIQEOXWUWFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c23-16-18-5-7-19(8-6-18)17-26-11-9-25(10-12-26)13-14-27-22(28)15-20-3-1-2-4-21(20)24-27/h5-8,15H,1-4,9-14,17H2.
What are the key properties of 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126914888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).