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

C24H27N3O2 — CID 24771951

IUPAC2-[2-(4-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2/c28-22(16-26-12-9-18(10-13-26)17-5-2-1-3-6-17)27-14-11-19-7-4-8-20-23(19)21(27)15-25-24(20)29/h1-8,18,21H,9-16H2,(H,25,29)
InChIKeyZIOARXINFVOVJJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.74
Rot. Bonds3

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

2-[2-(4-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24771951) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[2-(4-phenylpiperidin-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-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24771951
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-[2-(4-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2/c28-22(16-26-12-9-18(10-13-26)17-5-2-1-3-6-17)27-14-11-19-7-4-8-20-23(19)21(27)15-25-24(20)29/h1-8,18,21H,9-16H2,(H,25,29)
InChIKeyZIOARXINFVOVJJ-UHFFFAOYSA-N
XLogP2.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylpiperidin-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-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24771951) is 2-[2-(4-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-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)CN1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is ZIOARXINFVOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c28-22(16-26-12-9-18(10-13-26)17-5-2-1-3-6-17)27-14-11-19-7-4-8-20-23(19)21(27)15-25-24(20)29/h1-8,18,21H,9-16H2,(H,25,29).
What are the key properties of 2-[2-(4-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[2-(4-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 389.50 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24771951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).