(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane

C12H16ClN3 — CID 87827418

IUPAC(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESClc1ccc(N2CC[C@H]3CC[C@@H](C2)N3)cn1
InChIInChI=1S/C12H16ClN3/c13-12-4-3-11(7-14-12)16-6-5-9-1-2-10(8-16)15-9/h3-4,7,9-10,15H,1-2,5-6,8H2/t9-,10+/m1/s1
InChIKeyLGOWUGJXDAIEML-ZJUUUORDSA-N
MW237.73 g/mol
LogP2.07
Rot. Bonds1

About (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 87827418) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID87827418
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESClc1ccc(N2CC[C@H]3CC[C@@H](C2)N3)cn1
InChIInChI=1S/C12H16ClN3/c13-12-4-3-11(7-14-12)16-6-5-9-1-2-10(8-16)15-9/h3-4,7,9-10,15H,1-2,5-6,8H2/t9-,10+/m1/s1
InChIKeyLGOWUGJXDAIEML-ZJUUUORDSA-N
XLogP2.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane (CID 87827418) is (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane is Clc1ccc(N2CC[C@H]3CC[C@@H](C2)N3)cn1.
What is the InChIKey of (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is LGOWUGJXDAIEML-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-12-4-3-11(7-14-12)16-6-5-9-1-2-10(8-16)15-9/h3-4,7,9-10,15H,1-2,5-6,8H2/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 237.73 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 87827418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).