(7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane

C25H30Cl2N2 — CID 44585577

IUPAC(7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane
SMILESClc1ccc([C@@H]2CC3(N4CCCCC4)CCNC2[C@H](c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C25H30Cl2N2/c26-20-8-4-18(5-9-20)22-16-25(29-14-2-1-3-15-29)12-13-28-24(22)23(17-25)19-6-10-21(27)11-7-19/h4-11,22-24,28H,1-3,12-17H2/t22-,23-,24?,25?/m0/s1
InChIKeyPZCDMBQLEQDGIC-HHLXFHKQSA-N
MW429.44 g/mol
LogP6.24
Rot. Bonds3

About (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane

(7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane (PubChem CID 44585577) has the molecular formula C25H30Cl2N2 and a molecular weight of 429.44 g/mol. Its IUPAC name is (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane
PubChem CID44585577
Molecular FormulaC25H30Cl2N2
Molecular Weight429.44 g/mol
Exact Mass428.18
IUPAC Name(7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane
SMILESClc1ccc([C@@H]2CC3(N4CCCCC4)CCNC2[C@H](c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C25H30Cl2N2/c26-20-8-4-18(5-9-20)22-16-25(29-14-2-1-3-15-29)12-13-28-24(22)23(17-25)19-6-10-21(27)11-7-19/h4-11,22-24,28H,1-3,12-17H2/t22-,23-,24?,25?/m0/s1
InChIKeyPZCDMBQLEQDGIC-HHLXFHKQSA-N
XLogP6.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane?
The IUPAC name of (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane (CID 44585577) is (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane.
What is the SMILES notation for (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane?
The canonical SMILES for (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane is Clc1ccc([C@@H]2CC3(N4CCCCC4)CCNC2[C@H](c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane?
The InChIKey is PZCDMBQLEQDGIC-HHLXFHKQSA-N. The full InChI is InChI=1S/C25H30Cl2N2/c26-20-8-4-18(5-9-20)22-16-25(29-14-2-1-3-15-29)12-13-28-24(22)23(17-25)19-6-10-21(27)11-7-19/h4-11,22-24,28H,1-3,12-17H2/t22-,23-,24?,25?/m0/s1.
What are the key properties of (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane?
(7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane has a molecular weight of 429.44 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonane is sourced from PubChem (CID 44585577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).