7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C25H28ClN3O2 — CID 129103398

IUPAC7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C25H28ClN3O2/c26-21-4-6-22(7-5-21)28-14-12-27(13-15-28)11-9-23(30)20-16-18-2-1-10-29-24(31)8-3-19(17-20)25(18)29/h4-7,16-17H,1-3,8-15H2
InChIKeyJGMBAFJTUVFCTA-UHFFFAOYSA-N
MW437.97 g/mol
LogP3.96
Rot. Bonds5

About 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 129103398) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103398
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C25H28ClN3O2/c26-21-4-6-22(7-5-21)28-14-12-27(13-15-28)11-9-23(30)20-16-18-2-1-10-29-24(31)8-3-19(17-20)25(18)29/h4-7,16-17H,1-3,8-15H2
InChIKeyJGMBAFJTUVFCTA-UHFFFAOYSA-N
XLogP3.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{4-[4-(3-Chlorobenzoyl)piperazin-1-Yl]phenyl}ethanone
CID 8866783
1-(1-Acetyl-2,3-dihydroindol-5-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 5309628
3-Chloro-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-phenyl]-benzamide
CID 10548464
6-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129103171
6-[3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 129103173
7-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103261
7-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103262
7-[4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103263
7-[3-(4-Phenylpiperazin-1-yl)propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103311
7-[3-[4-(2,3-Dimethylphenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103399
7-[3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103401
7-[3-[4-(2,3-Dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103406

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103398) is 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is JGMBAFJTUVFCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c26-21-4-6-22(7-5-21)28-14-12-27(13-15-28)11-9-23(30)20-16-18-2-1-10-29-24(31)8-3-19(17-20)25(18)29/h4-7,16-17H,1-3,8-15H2.
What are the key properties of 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 437.97 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(4-chlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).