4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane

C18H21N3 — CID 69314982

IUPAC4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane
SMILESc1ccc(-c2cncc(N3CCN4CCCC3C4)c2)cc1
InChIInChI=1S/C18H21N3/c1-2-5-15(6-3-1)16-11-18(13-19-12-16)21-10-9-20-8-4-7-17(21)14-20/h1-3,5-6,11-13,17H,4,7-10,14H2
InChIKeyODYHRRHIWGYYMQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.03
Rot. Bonds2

About 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane

4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane (PubChem CID 69314982) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane
PubChem CID69314982
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane
SMILESc1ccc(-c2cncc(N3CCN4CCCC3C4)c2)cc1
InChIInChI=1S/C18H21N3/c1-2-5-15(6-3-1)16-11-18(13-19-12-16)21-10-9-20-8-4-7-17(21)14-20/h1-3,5-6,11-13,17H,4,7-10,14H2
InChIKeyODYHRRHIWGYYMQ-UHFFFAOYSA-N
XLogP3.03
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane?
The IUPAC name of 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane (CID 69314982) is 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane is c1ccc(-c2cncc(N3CCN4CCCC3C4)c2)cc1.
What is the InChIKey of 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane?
The InChIKey is ODYHRRHIWGYYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-5-15(6-3-1)16-11-18(13-19-12-16)21-10-9-20-8-4-7-17(21)14-20/h1-3,5-6,11-13,17H,4,7-10,14H2.
What are the key properties of 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane?
4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane has a molecular weight of 279.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 69314982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).