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

C26H31Cl2N3O — CID 129103262

IUPAC7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIInChI=1S/C26H31Cl2N3O/c27-22-7-3-8-23(25(22)28)30-15-13-29(14-16-30)11-2-1-5-19-17-20-6-4-12-31-24(32)10-9-21(18-19)26(20)31/h3,7-8,17-18H,1-2,4-6,9-16H2
InChIKeyJMNANONYFXPEKD-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.36
Rot. Bonds6

About 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

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 (PubChem CID 129103262) has the molecular formula C26H31Cl2N3O and a molecular weight of 472.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103262
Molecular FormulaC26H31Cl2N3O
Molecular Weight472.46 g/mol
Exact Mass471.18
IUPAC Name7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIInChI=1S/C26H31Cl2N3O/c27-22-7-3-8-23(25(22)28)30-15-13-29(14-16-30)11-2-1-5-19-17-20-6-4-12-31-24(32)10-9-21(18-19)26(20)31/h3,7-8,17-18H,1-2,4-6,9-16H2
InChIKeyJMNANONYFXPEKD-UHFFFAOYSA-N
XLogP5.36
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCc2cc(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3.
What is the InChIKey of 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?
The InChIKey is JMNANONYFXPEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O/c27-22-7-3-8-23(25(22)28)30-15-13-29(14-16-30)11-2-1-5-19-17-20-6-4-12-31-24(32)10-9-21(18-19)26(20)31/h3,7-8,17-18H,1-2,4-6,9-16H2.
What are the key properties of 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?
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 has a molecular weight of 472.46 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129103262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).