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

C26H29Cl2N3O2 — CID 129103261

IUPAC7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C26H29Cl2N3O2/c27-21-5-1-6-22(25(21)28)30-14-12-29(13-15-30)10-3-7-23(32)20-16-18-4-2-11-31-24(33)9-8-19(17-20)26(18)31/h1,5-6,16-17H,2-4,7-15H2
InChIKeyDJEXENNUHMGVHT-UHFFFAOYSA-N
MW486.44 g/mol
LogP5.00
Rot. Bonds6

About 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

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 (PubChem CID 129103261) has the molecular formula C26H29Cl2N3O2 and a molecular weight of 486.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103261
Molecular FormulaC26H29Cl2N3O2
Molecular Weight486.44 g/mol
Exact Mass485.16
IUPAC Name7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C26H29Cl2N3O2/c27-21-5-1-6-22(25(21)28)30-14-12-29(13-15-30)10-3-7-23(32)20-16-18-4-2-11-31-24(33)9-8-19(17-20)26(18)31/h1,5-6,16-17H,2-4,7-15H2
InChIKeyDJEXENNUHMGVHT-UHFFFAOYSA-N
XLogP5.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of 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?
The InChIKey is DJEXENNUHMGVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O2/c27-21-5-1-6-22(25(21)28)30-14-12-29(13-15-30)10-3-7-23(32)20-16-18-4-2-11-31-24(33)9-8-19(17-20)26(18)31/h1,5-6,16-17H,2-4,7-15H2.
What are the key properties of 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?
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 has a molecular weight of 486.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129103261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).