8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol

C26H27Cl2N3O — CID 91393091

IUPAC8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol
SMILESCCc1cnc(C2CC3CCC(O)(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIInChI=1S/C26H27Cl2N3O/c1-2-17-15-29-25(30-16-17)18-13-19-11-12-26(32,14-18)31(19)24(20-7-3-5-9-22(20)27)21-8-4-6-10-23(21)28/h3-10,15-16,18-19,24,32H,2,11-14H2,1H3
InChIKeyLRMHXSJIEYTZHH-UHFFFAOYSA-N
MW468.43 g/mol
LogP6.17
Rot. Bonds5

About 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol

8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol (PubChem CID 91393091) has the molecular formula C26H27Cl2N3O and a molecular weight of 468.43 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol
PubChem CID91393091
Molecular FormulaC26H27Cl2N3O
Molecular Weight468.43 g/mol
Exact Mass467.15
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol
SMILESCCc1cnc(C2CC3CCC(O)(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIInChI=1S/C26H27Cl2N3O/c1-2-17-15-29-25(30-16-17)18-13-19-11-12-26(32,14-18)31(19)24(20-7-3-5-9-22(20)27)21-8-4-6-10-23(21)28/h3-10,15-16,18-19,24,32H,2,11-14H2,1H3
InChIKeyLRMHXSJIEYTZHH-UHFFFAOYSA-N
XLogP6.17
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[bis(2-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-1-ol
CID 91539220
8-[bis(2-chlorophenyl)methyl]-3-(6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 56660325
8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 22725100
8-[bis(2-chlorophenyl)methyl]-3-(fluoromethyl)-3-phenyl-8-azabicyclo[3.2.1]octane
CID 44574706
[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 118718267
N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
CID 44562654
7-[bis(2-chlorophenyl)methyl]-2-pyrimidin-4-yl-7-azabicyclo[2.2.1]heptan-2-ol
CID 142241678
(2-chlorophenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanol
CID 112680913
N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
CID 118718282
8-[(2-chlorophenyl)-(2-methylphenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 71196947
8-[bis(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 44574962
8-[bis(2-chlorophenyl)methyl]-3-(4-piperazin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 22725085

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol (CID 91393091) is 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol is CCc1cnc(C2CC3CCC(O)(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol?
The InChIKey is LRMHXSJIEYTZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O/c1-2-17-15-29-25(30-16-17)18-13-19-11-12-26(32,14-18)31(19)24(20-7-3-5-9-22(20)27)21-8-4-6-10-23(21)28/h3-10,15-16,18-19,24,32H,2,11-14H2,1H3.
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol?
8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol has a molecular weight of 468.43 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-(5-ethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-1-ol is sourced from PubChem (CID 91393091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).