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

C17H19N3O — CID 122193507

IUPAC3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C17H19N3O/c1-21-17-4-2-12(3-5-17)13-6-16(9-18-8-13)20-10-14-7-15(11-20)19-14/h2-6,8-9,14-15,19H,7,10-11H2,1H3
InChIKeyJJXQGWFZIIEKTK-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.31
Rot. Bonds3

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

3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 122193507) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID122193507
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIInChI=1S/C17H19N3O/c1-21-17-4-2-12(3-5-17)13-6-16(9-18-8-13)20-10-14-7-15(11-20)19-14/h2-6,8-9,14-15,19H,7,10-11H2,1H3
InChIKeyJJXQGWFZIIEKTK-UHFFFAOYSA-N
XLogP2.31
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

Cb-103
CID 2735289
(2S,3S)-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10499614
[({5-[4-(Propan-2-Yloxy)phenyl]pyridin-3-Yl}amino)methanediyl]bis(Phosphonic Acid)
CID 70697411
2-Methyl-3-({[3'-(Piperidin-4-Yl)[1,1'-Biphenyl]-4-Yl]oxy}methyl)pyridine
CID 129900135
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-methoxyphenyl)pyridin-3-amine
CID 145972407
N-[4-(4-Methoxy-phenyl)-1-pyridin-3-ylmethyl-piperidin-4-yl]-acetamide
CID 6487780
4-Methoxy-1-[2-(6-(2-pyridyl)(2-pyridyl))(4-pyridyl)]benzene
CID 4105676
7-((1-Isopropylpiperidin-4-yl)methoxy)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15981911
4-(4-Methoxyphenyl)-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983458
1-(2-(2-Ethoxyphenyl)-1-(pyridin-3-yl)ethyl)piperazine
CID 44414809
4-[2-(4-Methoxyphenyl)phenyl]-N-(4-pyridinylmethyl)-1-piperazinehexanamide
CID 71061887
4-[2-(4-Methoxyphenyl)phenyl]-N-(2-pyridinylmethyl)-1-piperazinehexanamide
CID 71062035

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 122193507) is 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is COc1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is JJXQGWFZIIEKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-21-17-4-2-12(3-5-17)13-6-16(9-18-8-13)20-10-14-7-15(11-20)19-14/h2-6,8-9,14-15,19H,7,10-11H2,1H3.
What are the key properties of 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 281.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 122193507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).