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

C24H23Cl2N3O — CID 22725100

IUPAC8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccncn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C24H23Cl2N3O/c25-20-7-3-1-5-18(20)23(19-6-2-4-8-21(19)26)29-16-9-10-17(29)14-24(30,13-16)22-11-12-27-15-28-22/h1-8,11-12,15-17,23,30H,9-10,13-14H2
InChIKeyDCIQOCAMADNKOT-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.39
Rot. Bonds4

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

8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 22725100) has the molecular formula C24H23Cl2N3O and a molecular weight of 440.37 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID22725100
Molecular FormulaC24H23Cl2N3O
Molecular Weight440.37 g/mol
Exact Mass439.12
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccncn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C24H23Cl2N3O/c25-20-7-3-1-5-18(20)23(19-6-2-4-8-21(19)26)29-16-9-10-17(29)14-24(30,13-16)22-11-12-27-15-28-22/h1-8,11-12,15-17,23,30H,9-10,13-14H2
InChIKeyDCIQOCAMADNKOT-UHFFFAOYSA-N
XLogP5.39
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol (CID 22725100) is 8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccncn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is DCIQOCAMADNKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O/c25-20-7-3-1-5-18(20)23(19-6-2-4-8-21(19)26)29-16-9-10-17(29)14-24(30,13-16)22-11-12-27-15-28-22/h1-8,11-12,15-17,23,30H,9-10,13-14H2.
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol?
8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 440.37 g/mol, XLogP of 5.39, 4 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-pyrimidin-4-yl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 22725100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).