4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane

C17H19N3 — CID 10445577

IUPAC4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane
SMILESCc1ccc(-c2cncc(N3CCN4CC3C4)c2)cc1
InChIInChI=1S/C17H19N3/c1-13-2-4-14(5-3-13)15-8-16(10-18-9-15)20-7-6-19-11-17(20)12-19/h2-5,8-10,17H,6-7,11-12H2,1H3
InChIKeyUEDHRGJDCQFGIC-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.56
Rot. Bonds2

About 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane

4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane (PubChem CID 10445577) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane
PubChem CID10445577
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane
SMILESCc1ccc(-c2cncc(N3CCN4CC3C4)c2)cc1
InChIInChI=1S/C17H19N3/c1-13-2-4-14(5-3-13)15-8-16(10-18-9-15)20-7-6-19-11-17(20)12-19/h2-5,8-10,17H,6-7,11-12H2,1H3
InChIKeyUEDHRGJDCQFGIC-UHFFFAOYSA-N
XLogP2.56
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane
CID 69314982
4-[5-(2-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.1]nonane
CID 69314970
4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.2]decane
CID 69314160
4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
CID 69320293
4-[5-(2-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.1]nonane
CID 69314249
4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane
CID 10404575
4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.2]decane
CID 69316633
4-[5-(2-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.2]decane
CID 69315262
4-[5-(2,4-dichlorophenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.2]decane
CID 69316734
4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
CID 69320217
3-methyl-5-(4-methylphenyl)pyridine;4-(4-methylphenyl)pyridine
CID 143453970
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone
CID 119637803

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane?
The IUPAC name of 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane (CID 10445577) is 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane is Cc1ccc(-c2cncc(N3CCN4CC3C4)c2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane?
The InChIKey is UEDHRGJDCQFGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-13-2-4-14(5-3-13)15-8-16(10-18-9-15)20-7-6-19-11-17(20)12-19/h2-5,8-10,17H,6-7,11-12H2,1H3.
What are the key properties of 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane?
4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane has a molecular weight of 265.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 10445577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).