2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

C11H14ClN5 — CID 87516542

IUPAC2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESClc1ccc(C2N3CN4CN(C3)CN2C4)cn1
InChIInChI=1S/C11H14ClN5/c12-10-2-1-9(3-13-10)11-16-5-14-4-15(7-16)8-17(11)6-14/h1-3,11H,4-8H2
InChIKeyPHGSBIOMHQEBPU-UHFFFAOYSA-N
MW251.72 g/mol
LogP0.77
Rot. Bonds1

About 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane (PubChem CID 87516542) has the molecular formula C11H14ClN5 and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
PubChem CID87516542
Molecular FormulaC11H14ClN5
Molecular Weight251.72 g/mol
Exact Mass251.09
IUPAC Name2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESClc1ccc(C2N3CN4CN(C3)CN2C4)cn1
InChIInChI=1S/C11H14ClN5/c12-10-2-1-9(3-13-10)11-16-5-14-4-15(7-16)8-17(11)6-14/h1-3,11H,4-8H2
InChIKeyPHGSBIOMHQEBPU-UHFFFAOYSA-N
XLogP0.77
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009
2-chloro-5-(1,2,3,6-tetrahydropyridin-2-yl)pyridine
CID 162524227
2-chloro-5-[(2S)-piperidin-2-yl]pyridine;dihydrochloride
CID 164890613
2-chloro-5-[(2S)-piperidin-2-yl]pyridine;hydrochloride
CID 171194804
(1R,5S)-6-(6-chloro-3-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10728546
3-(6-chloro-3-pyridinyl)-1-methylpiperazine
CID 131537539
(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 854023
(1R,2S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 10081807
(1S,2R,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11031065
(1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
CID 10058912
(1R,4R,6S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
CID 10013301
(4R)-4-(6-chloro-3-pyridinyl)-1,3-oxazolidin-2-one
CID 131173186

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane (CID 87516542) is 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane is Clc1ccc(C2N3CN4CN(C3)CN2C4)cn1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The InChIKey is PHGSBIOMHQEBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5/c12-10-2-1-9(3-13-10)11-16-5-14-4-15(7-16)8-17(11)6-14/h1-3,11H,4-8H2.
What are the key properties of 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane has a molecular weight of 251.72 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 87516542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).