4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride

C17H20Cl3N3 — CID 69316453

IUPAC4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.Clc1ccc(-c2ccc(N3CCN4CCC3C4)nc2)cc1
InChIInChI=1S/C17H18ClN3.2ClH/c18-15-4-1-13(2-5-15)14-3-6-17(19-11-14)21-10-9-20-8-7-16(21)12-20;;/h1-6,11,16H,7-10,12H2;2*1H
InChIKeyOPLDCOPBXPVOLN-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.14
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride

4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride (PubChem CID 69316453) has the molecular formula C17H20Cl3N3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
PubChem CID69316453
Molecular FormulaC17H20Cl3N3
Molecular Weight372.73 g/mol
Exact Mass371.07
IUPAC Name4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.Clc1ccc(-c2ccc(N3CCN4CCC3C4)nc2)cc1
InChIInChI=1S/C17H18ClN3.2ClH/c18-15-4-1-13(2-5-15)14-3-6-17(19-11-14)21-10-9-20-8-7-16(21)12-20;;/h1-6,11,16H,7-10,12H2;2*1H
InChIKeyOPLDCOPBXPVOLN-UHFFFAOYSA-N
XLogP4.14
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride (CID 69316453) is 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride is Cl.Cl.Clc1ccc(-c2ccc(N3CCN4CCC3C4)nc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The InChIKey is OPLDCOPBXPVOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3.2ClH/c18-15-4-1-13(2-5-15)14-3-6-17(19-11-14)21-10-9-20-8-7-16(21)12-20;;/h1-6,11,16H,7-10,12H2;2*1H.
What are the key properties of 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride has a molecular weight of 372.73 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride is sourced from PubChem (CID 69316453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).