3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C17H19N3 — CID 122193506

IUPAC3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C17H19N3/c1-12-2-4-13(5-3-12)14-6-17(9-18-8-14)20-10-15-7-16(11-20)19-15/h2-6,8-9,15-16,19H,7,10-11H2,1H3
InChIKeyBBTJGDPUGHSTRI-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.61
Rot. Bonds2

About 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 122193506) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID122193506
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C17H19N3/c1-12-2-4-13(5-3-12)14-6-17(9-18-8-14)20-10-15-7-16(11-20)19-15/h2-6,8-9,15-16,19H,7,10-11H2,1H3
InChIKeyBBTJGDPUGHSTRI-UHFFFAOYSA-N
XLogP2.61
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 122193506) is 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is BBTJGDPUGHSTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-12-2-4-13(5-3-12)14-6-17(9-18-8-14)20-10-15-7-16(11-20)19-15/h2-6,8-9,15-16,19H,7,10-11H2,1H3.
What are the key properties of 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 265.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 122193506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).