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

C24H29ClN2 — CID 56958056

IUPAC(1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane
SMILESClc1ccc([C@@H]2C[C@]3(N4CCCC4)CCN[C@H]2[C@H](c2ccccc2)C3)cc1
InChIInChI=1S/C24H29ClN2/c25-20-10-8-19(9-11-20)22-17-24(27-14-4-5-15-27)12-13-26-23(22)21(16-24)18-6-2-1-3-7-18/h1-3,6-11,21-23,26H,4-5,12-17H2/t21-,22-,23-,24-/m0/s1
InChIKeyLKYDXQAXYAZEKV-ZJZGAYNASA-N
MW380.96 g/mol
LogP5.20
Rot. Bonds3

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

(1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane (PubChem CID 56958056) has the molecular formula C24H29ClN2 and a molecular weight of 380.96 g/mol. Its IUPAC name is (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane
PubChem CID56958056
Molecular FormulaC24H29ClN2
Molecular Weight380.96 g/mol
Exact Mass380.20
IUPAC Name(1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane
SMILESClc1ccc([C@@H]2C[C@]3(N4CCCC4)CCN[C@H]2[C@H](c2ccccc2)C3)cc1
InChIInChI=1S/C24H29ClN2/c25-20-10-8-19(9-11-20)22-17-24(27-14-4-5-15-27)12-13-26-23(22)21(16-24)18-6-2-1-3-7-18/h1-3,6-11,21-23,26H,4-5,12-17H2/t21-,22-,23-,24-/m0/s1
InChIKeyLKYDXQAXYAZEKV-ZJZGAYNASA-N
XLogP5.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.96
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane (CID 56958056) is (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane is Clc1ccc([C@@H]2C[C@]3(N4CCCC4)CCN[C@H]2[C@H](c2ccccc2)C3)cc1.
What is the InChIKey of (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane?
The InChIKey is LKYDXQAXYAZEKV-ZJZGAYNASA-N. The full InChI is InChI=1S/C24H29ClN2/c25-20-10-8-19(9-11-20)22-17-24(27-14-4-5-15-27)12-13-26-23(22)21(16-24)18-6-2-1-3-7-18/h1-3,6-11,21-23,26H,4-5,12-17H2/t21-,22-,23-,24-/m0/s1.
What are the key properties of (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane?
(1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane has a molecular weight of 380.96 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane is sourced from PubChem (CID 56958056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).