4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride

C18H23Cl2N3O — CID 69320293

IUPAC4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
SMILESCOc1cccc(-c2cncc(N3CCN4CCC3C4)c2)c1.Cl.Cl
InChIInChI=1S/C18H21N3O.2ClH/c1-22-18-4-2-3-14(10-18)15-9-17(12-19-11-15)21-8-7-20-6-5-16(21)13-20;;/h2-4,9-12,16H,5-8,13H2,1H3;2*1H
InChIKeyASQKQVVBCDTWIV-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.50
Rot. Bonds3

About 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride

4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride (PubChem CID 69320293) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
PubChem CID69320293
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
SMILESCOc1cccc(-c2cncc(N3CCN4CCC3C4)c2)c1.Cl.Cl
InChIInChI=1S/C18H21N3O.2ClH/c1-22-18-4-2-3-14(10-18)15-9-17(12-19-11-15)21-8-7-20-6-5-16(21)13-20;;/h2-4,9-12,16H,5-8,13H2,1H3;2*1H
InChIKeyASQKQVVBCDTWIV-UHFFFAOYSA-N
XLogP3.50
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.2]decane
CID 69316633
4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane
CID 69314982
4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane
CID 10445577
4-[5-(2-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.2]decane
CID 69315262
4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
CID 69320217
3-chloro-5-(3-methoxyphenyl)pyridine
CID 173285153
3-(3-ethylphenyl)-5-(3-methoxyphenyl)pyridine
CID 71141792
1-[4-(3-methoxyphenyl)phenyl]pyrrolidine
CID 168512705
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
(2R)-4-[1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl]-1,2-dimethylpiperazine
CID 95047414
4-[5-(2,4-dichlorophenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.2]decane
CID 69316734

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The IUPAC name of 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride (CID 69320293) is 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The canonical SMILES for 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride is COc1cccc(-c2cncc(N3CCN4CCC3C4)c2)c1.Cl.Cl.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The InChIKey is ASQKQVVBCDTWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.2ClH/c1-22-18-4-2-3-14(10-18)15-9-17(12-19-11-15)21-8-7-20-6-5-16(21)13-20;;/h2-4,9-12,16H,5-8,13H2,1H3;2*1H.
What are the key properties of 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride has a molecular weight of 368.31 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride is sourced from PubChem (CID 69320293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).