2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C23H26N4O2 — CID 24772065

IUPAC2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O2/c28-21(16-25-11-13-26(14-12-25)18-6-2-1-3-7-18)27-10-9-17-5-4-8-19-22(17)20(27)15-24-23(19)29/h1-8,20H,9-16H2,(H,24,29)
InChIKeyZBARAZMYBWKCDU-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.68
Rot. Bonds3

About 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24772065) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24772065
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O2/c28-21(16-25-11-13-26(14-12-25)18-6-2-1-3-7-18)27-10-9-17-5-4-8-19-22(17)20(27)15-24-23(19)29/h1-8,20H,9-16H2,(H,24,29)
InChIKeyZBARAZMYBWKCDU-UHFFFAOYSA-N
XLogP1.68
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24772065) is 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is O=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is ZBARAZMYBWKCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-21(16-25-11-13-26(14-12-25)18-6-2-1-3-7-18)27-10-9-17-5-4-8-19-22(17)20(27)15-24-23(19)29/h1-8,20H,9-16H2,(H,24,29).
What are the key properties of 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 390.49 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24772065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).