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

C24H25Cl2N3O2 — CID 129103173

IUPAC6-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C24H25Cl2N3O2/c25-19-2-1-3-20(23(19)26)28-12-10-27(11-13-28)8-7-21(30)18-14-16-4-5-22(31)29-9-6-17(15-18)24(16)29/h1-3,14-15H,4-13H2
InChIKeyGLVWJJHPBWYCLD-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.22
Rot. Bonds5

About 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

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 (PubChem CID 129103173) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID129103173
Molecular FormulaC24H25Cl2N3O2
Molecular Weight458.39 g/mol
Exact Mass457.13
IUPAC Name6-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C24H25Cl2N3O2/c25-19-2-1-3-20(23(19)26)28-12-10-27(11-13-28)8-7-21(30)18-14-16-4-5-22(31)29-9-6-17(15-18)24(16)29/h1-3,14-15H,4-13H2
InChIKeyGLVWJJHPBWYCLD-UHFFFAOYSA-N
XLogP4.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 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?
The InChIKey is GLVWJJHPBWYCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c25-19-2-1-3-20(23(19)26)28-12-10-27(11-13-28)8-7-21(30)18-14-16-4-5-22(31)29-9-6-17(15-18)24(16)29/h1-3,14-15H,4-13H2.
What are the key properties of 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?
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 has a molecular weight of 458.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129103173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).