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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).