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

C27H28Cl2N2O — CID 44574539

IUPAC8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1ccnc(C2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)c1
InChIInChI=1S/C27H28Cl2N2O/c1-17-7-10-22(24(29)13-17)26(21-5-3-4-6-23(21)28)31-19-8-9-20(31)16-27(32,15-19)25-14-18(2)11-12-30-25/h3-7,10-14,19-20,26,32H,8-9,15-16H2,1-2H3
InChIKeyVAZISNGVORVHPA-UHFFFAOYSA-N
MW467.44 g/mol
LogP6.61
Rot. Bonds4

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

8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 44574539) has the molecular formula C27H28Cl2N2O and a molecular weight of 467.44 g/mol. Its IUPAC name is 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID44574539
Molecular FormulaC27H28Cl2N2O
Molecular Weight467.44 g/mol
Exact Mass466.16
IUPAC Name8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1ccnc(C2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)c1
InChIInChI=1S/C27H28Cl2N2O/c1-17-7-10-22(24(29)13-17)26(21-5-3-4-6-23(21)28)31-19-8-9-20(31)16-27(32,15-19)25-14-18(2)11-12-30-25/h3-7,10-14,19-20,26,32H,8-9,15-16H2,1-2H3
InChIKeyVAZISNGVORVHPA-UHFFFAOYSA-N
XLogP6.61
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 44574539) is 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol is Cc1ccnc(C2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)c1.
What is the InChIKey of 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is VAZISNGVORVHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O/c1-17-7-10-22(24(29)13-17)26(21-5-3-4-6-23(21)28)31-19-8-9-20(31)16-27(32,15-19)25-14-18(2)11-12-30-25/h3-7,10-14,19-20,26,32H,8-9,15-16H2,1-2H3.
What are the key properties of 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 467.44 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-(4-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 44574539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).