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

C25H29Cl2N3O — CID 129103401

IUPAC7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIInChI=1S/C25H29Cl2N3O/c26-21-6-1-7-22(24(21)27)29-14-12-28(13-15-29)10-2-4-18-16-19-5-3-11-30-23(31)9-8-20(17-18)25(19)30/h1,6-7,16-17H,2-5,8-15H2
InChIKeyOGYOGAQPTWQGQE-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.97
Rot. Bonds5

About 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

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 (PubChem CID 129103401) has the molecular formula C25H29Cl2N3O and a molecular weight of 458.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103401
Molecular FormulaC25H29Cl2N3O
Molecular Weight458.43 g/mol
Exact Mass457.17
IUPAC Name7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIInChI=1S/C25H29Cl2N3O/c26-21-6-1-7-22(24(21)27)29-14-12-28(13-15-29)10-2-4-18-16-19-5-3-11-30-23(31)9-8-20(17-18)25(19)30/h1,6-7,16-17H,2-5,8-15H2
InChIKeyOGYOGAQPTWQGQE-UHFFFAOYSA-N
XLogP4.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCc2cc(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3.
What is the InChIKey of 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?
The InChIKey is OGYOGAQPTWQGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O/c26-21-6-1-7-22(24(21)27)29-14-12-28(13-15-29)10-2-4-18-16-19-5-3-11-30-23(31)9-8-20(17-18)25(19)30/h1,6-7,16-17H,2-5,8-15H2.
What are the key properties of 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?
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 has a molecular weight of 458.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129103401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).