8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane

C25H23BrCl2N2 — CID 56680954

IUPAC8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane
SMILESClc1ccccc1C(c1ccccc1Cl)N1C2CCC1CC(c1ccc(Br)cn1)C2
InChIInChI=1S/C25H23BrCl2N2/c26-17-9-12-24(29-15-17)16-13-18-10-11-19(14-16)30(18)25(20-5-1-3-7-22(20)27)21-6-2-4-8-23(21)28/h1-9,12,15-16,18-19,25H,10-11,13-14H2
InChIKeyPACSMIQKJYSAAX-UHFFFAOYSA-N
MW502.28 g/mol
LogP7.65
Rot. Bonds4

About 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane

8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane (PubChem CID 56680954) has the molecular formula C25H23BrCl2N2 and a molecular weight of 502.28 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane
PubChem CID56680954
Molecular FormulaC25H23BrCl2N2
Molecular Weight502.28 g/mol
Exact Mass500.04
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane
SMILESClc1ccccc1C(c1ccccc1Cl)N1C2CCC1CC(c1ccc(Br)cn1)C2
InChIInChI=1S/C25H23BrCl2N2/c26-17-9-12-24(29-15-17)16-13-18-10-11-19(14-16)30(18)25(20-5-1-3-7-22(20)27)21-6-2-4-8-23(21)28/h1-9,12,15-16,18-19,25H,10-11,13-14H2
InChIKeyPACSMIQKJYSAAX-UHFFFAOYSA-N
XLogP7.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.28
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane (CID 56680954) is 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane is Clc1ccccc1C(c1ccccc1Cl)N1C2CCC1CC(c1ccc(Br)cn1)C2.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is PACSMIQKJYSAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrCl2N2/c26-17-9-12-24(29-15-17)16-13-18-10-11-19(14-16)30(18)25(20-5-1-3-7-22(20)27)21-6-2-4-8-23(21)28/h1-9,12,15-16,18-19,25H,10-11,13-14H2.
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 502.28 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-(5-bromo-2-pyridinyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 56680954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).