1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one

C21H21ClN4O2 — CID 9092832

IUPAC1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
SMILESO=C(Cn1ncc(=O)c2ccccc21)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4O2/c22-17-5-3-4-16(12-17)14-24-8-10-25(11-9-24)21(28)15-26-19-7-2-1-6-18(19)20(27)13-23-26/h1-7,12-13H,8-11,14-15H2
InChIKeyPDRZTSNDQQVCMU-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.39
Rot. Bonds4

About 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one

1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one (PubChem CID 9092832) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
PubChem CID9092832
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
SMILESO=C(Cn1ncc(=O)c2ccccc21)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4O2/c22-17-5-3-4-16(12-17)14-24-8-10-25(11-9-24)21(28)15-26-19-7-2-1-6-18(19)20(27)13-23-26/h1-7,12-13H,8-11,14-15H2
InChIKeyPDRZTSNDQQVCMU-UHFFFAOYSA-N
XLogP2.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 9077285
2-(benzotriazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323586
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485579
5-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)pyridazino[4,5-b]indol-4-one
CID 20892251
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78792801
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531525
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 8969458
1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 134051852
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 27971728
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527789
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one?
The IUPAC name of 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one (CID 9092832) is 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one?
The canonical SMILES for 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one is O=C(Cn1ncc(=O)c2ccccc21)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one?
The InChIKey is PDRZTSNDQQVCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-5-3-4-16(12-17)14-24-8-10-25(11-9-24)21(28)15-26-19-7-2-1-6-18(19)20(27)13-23-26/h1-7,12-13H,8-11,14-15H2.
What are the key properties of 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one?
1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one has a molecular weight of 396.88 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]cinnolin-4-one is sourced from PubChem (CID 9092832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).