2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile

C21H19ClN4O — CID 24674723

IUPAC2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cn2ccccc12
InChIInChI=1S/C21H19ClN4O/c22-18-6-4-16(5-7-18)21(27)25-11-9-24(10-12-25)14-17-15-26-8-2-1-3-20(26)19(17)13-23/h1-8,15H,9-12,14H2
InChIKeyJOOLATAENHLPOW-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.42
Rot. Bonds3

About 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile

2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 24674723) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID24674723
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cn2ccccc12
InChIInChI=1S/C21H19ClN4O/c22-18-6-4-16(5-7-18)21(27)25-11-9-24(10-12-25)14-17-15-26-8-2-1-3-20(26)19(17)13-23/h1-8,15H,9-12,14H2
InChIKeyJOOLATAENHLPOW-UHFFFAOYSA-N
XLogP3.42
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17489935
2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17472695
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 95610800
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
2-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 78877289
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
CID 62653943
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17399192
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
N-(5-chloro-2-pyridinyl)-1-[(1-cyanoindolizin-2-yl)methyl]piperidine-3-carboxamide
CID 56525542
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 42936709

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile (CID 24674723) is 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile is N#Cc1c(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cn2ccccc12.
What is the InChIKey of 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is JOOLATAENHLPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c22-18-6-4-16(5-7-18)21(27)25-11-9-24(10-12-25)14-17-15-26-8-2-1-3-20(26)19(17)13-23/h1-8,15H,9-12,14H2.
What are the key properties of 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 378.86 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 24674723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).