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

C24H28Cl2N2 — CID 44585576

IUPAC(7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane
SMILESClc1ccc([C@@H]2CC3(N4CCCC4)CCNC2[C@H](c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C24H28Cl2N2/c25-19-7-3-17(4-8-19)21-15-24(28-13-1-2-14-28)11-12-27-23(21)22(16-24)18-5-9-20(26)10-6-18/h3-10,21-23,27H,1-2,11-16H2/t21-,22-,23?,24?/m0/s1
InChIKeyPDEIXHJAKUQXOA-WOLZVPSQSA-N
MW415.41 g/mol
LogP5.85
Rot. Bonds3

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

(7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane (PubChem CID 44585576) has the molecular formula C24H28Cl2N2 and a molecular weight of 415.41 g/mol. Its IUPAC name is (7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane
PubChem CID44585576
Molecular FormulaC24H28Cl2N2
Molecular Weight415.41 g/mol
Exact Mass414.16
IUPAC Name(7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane
SMILESClc1ccc([C@@H]2CC3(N4CCCC4)CCNC2[C@H](c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C24H28Cl2N2/c25-19-7-3-17(4-8-19)21-15-24(28-13-1-2-14-28)11-12-27-23(21)22(16-24)18-5-9-20(26)10-6-18/h3-10,21-23,27H,1-2,11-16H2/t21-,22-,23?,24?/m0/s1
InChIKeyPDEIXHJAKUQXOA-WOLZVPSQSA-N
XLogP5.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.85
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-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane?
The IUPAC name of (7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane (CID 44585576) is (7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane.
What is the SMILES notation for (7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane?
The canonical SMILES for (7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane is Clc1ccc([C@@H]2CC3(N4CCCC4)CCNC2[C@H](c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of (7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane?
The InChIKey is PDEIXHJAKUQXOA-WOLZVPSQSA-N. The full InChI is InChI=1S/C24H28Cl2N2/c25-19-7-3-17(4-8-19)21-15-24(28-13-1-2-14-28)11-12-27-23(21)22(16-24)18-5-9-20(26)10-6-18/h3-10,21-23,27H,1-2,11-16H2/t21-,22-,23?,24?/m0/s1.
What are the key properties of (7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane?
(7S,8S)-7,8-bis(4-chlorophenyl)-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane has a molecular weight of 415.41 g/mol, XLogP of 5.85, 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-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane is sourced from PubChem (CID 44585576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).