3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol

C26H26Cl2N2O — CID 44574671

IUPAC3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol
SMILESCc1ccnc(C2(O)C3CCC2CN(C(c2ccccc2Cl)c2ccccc2Cl)C3)c1
InChIInChI=1S/C26H26Cl2N2O/c1-17-12-13-29-24(14-17)26(31)18-10-11-19(26)16-30(15-18)25(20-6-2-4-8-22(20)27)21-7-3-5-9-23(21)28/h2-9,12-14,18-19,25,31H,10-11,15-16H2,1H3
InChIKeyZPLILHQKRRQMKU-UHFFFAOYSA-N
MW453.41 g/mol
LogP6.02
Rot. Bonds4

About 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol

3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 44574671) has the molecular formula C26H26Cl2N2O and a molecular weight of 453.41 g/mol. Its IUPAC name is 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID44574671
Molecular FormulaC26H26Cl2N2O
Molecular Weight453.41 g/mol
Exact Mass452.14
IUPAC Name3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol
SMILESCc1ccnc(C2(O)C3CCC2CN(C(c2ccccc2Cl)c2ccccc2Cl)C3)c1
InChIInChI=1S/C26H26Cl2N2O/c1-17-12-13-29-24(14-17)26(31)18-10-11-19(26)16-30(15-18)25(20-6-2-4-8-22(20)27)21-7-3-5-9-23(21)28/h2-9,12-14,18-19,25,31H,10-11,15-16H2,1H3
InChIKeyZPLILHQKRRQMKU-UHFFFAOYSA-N
XLogP6.02
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol (CID 44574671) is 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol is Cc1ccnc(C2(O)C3CCC2CN(C(c2ccccc2Cl)c2ccccc2Cl)C3)c1.
What is the InChIKey of 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is ZPLILHQKRRQMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O/c1-17-12-13-29-24(14-17)26(31)18-10-11-19(26)16-30(15-18)25(20-6-2-4-8-22(20)27)21-7-3-5-9-23(21)28/h2-9,12-14,18-19,25,31H,10-11,15-16H2,1H3.
What are the key properties of 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol?
3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 453.41 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-chlorophenyl)methyl]-8-(4-methyl-2-pyridinyl)-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 44574671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).