7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one

C25H28Cl2N2O — CID 51347816

IUPAC7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one
SMILESO=C1NCC2(N3CCCCC3)CC(c3ccccc3Cl)C1C(c1ccccc1Cl)C2
InChIInChI=1S/C25H28Cl2N2O/c26-21-10-4-2-8-17(21)19-14-25(29-12-6-1-7-13-29)15-20(23(19)24(30)28-16-25)18-9-3-5-11-22(18)27/h2-5,8-11,19-20,23H,1,6-7,12-16H2,(H,28,30)
InChIKeySDALQGMDVGWUPA-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.63
Rot. Bonds3

About 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one

7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one (PubChem CID 51347816) has the molecular formula C25H28Cl2N2O and a molecular weight of 443.42 g/mol. Its IUPAC name is 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one.

Molecular Properties

Compound Name7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one
PubChem CID51347816
Molecular FormulaC25H28Cl2N2O
Molecular Weight443.42 g/mol
Exact Mass442.16
IUPAC Name7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one
SMILESO=C1NCC2(N3CCCCC3)CC(c3ccccc3Cl)C1C(c1ccccc1Cl)C2
InChIInChI=1S/C25H28Cl2N2O/c26-21-10-4-2-8-17(21)19-14-25(29-12-6-1-7-13-29)15-20(23(19)24(30)28-16-25)18-9-3-5-11-22(18)27/h2-5,8-11,19-20,23H,1,6-7,12-16H2,(H,28,30)
InChIKeySDALQGMDVGWUPA-UHFFFAOYSA-N
XLogP5.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one?
The IUPAC name of 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one (CID 51347816) is 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one.
What is the SMILES notation for 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one?
The canonical SMILES for 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one is O=C1NCC2(N3CCCCC3)CC(c3ccccc3Cl)C1C(c1ccccc1Cl)C2.
What is the InChIKey of 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one?
The InChIKey is SDALQGMDVGWUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O/c26-21-10-4-2-8-17(21)19-14-25(29-12-6-1-7-13-29)15-20(23(19)24(30)28-16-25)18-9-3-5-11-22(18)27/h2-5,8-11,19-20,23H,1,6-7,12-16H2,(H,28,30).
What are the key properties of 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one?
7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one has a molecular weight of 443.42 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(2-chlorophenyl)-5-piperidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one is sourced from PubChem (CID 51347816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).