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

C28H35N3O2 — CID 129103263

IUPAC7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCc1cccc(N2CCN(CCCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C
InChIInChI=1S/C28H35N3O2/c1-20-6-3-8-25(21(20)2)30-16-14-29(15-17-30)12-5-9-26(32)24-18-22-7-4-13-31-27(33)11-10-23(19-24)28(22)31/h3,6,8,18-19H,4-5,7,9-17H2,1-2H3
InChIKeyHZPIGJFPWFUMPP-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.31
Rot. Bonds6

About 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

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 (PubChem CID 129103263) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID129103263
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCc1cccc(N2CCN(CCCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C
InChIInChI=1S/C28H35N3O2/c1-20-6-3-8-25(21(20)2)30-16-14-29(15-17-30)12-5-9-26(32)24-18-22-7-4-13-31-27(33)11-10-23(19-24)28(22)31/h3,6,8,18-19H,4-5,7,9-17H2,1-2H3
InChIKeyHZPIGJFPWFUMPP-UHFFFAOYSA-N
XLogP4.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.31
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-dimethylphenyl)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-dimethylphenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 129103263) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CCN(CCCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C.
What is the InChIKey of 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?
The InChIKey is HZPIGJFPWFUMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-20-6-3-8-25(21(20)2)30-16-14-29(15-17-30)12-5-9-26(32)24-18-22-7-4-13-31-27(33)11-10-23(19-24)28(22)31/h3,6,8,18-19H,4-5,7,9-17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 445.61 g/mol, XLogP of 4.31, 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-dimethylphenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 129103263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).