(1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

C10H12ClN3 — CID 10375812

IUPAC(1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESClc1ccc(N2C[C@@H]3CN[C@@H]3C2)cn1
InChIInChI=1S/C10H12ClN3/c11-10-2-1-8(4-13-10)14-5-7-3-12-9(7)6-14/h1-2,4,7,9,12H,3,5-6H2/t7-,9+/m0/s1
InChIKeyZUQWAAYYWZDXPL-IONNQARKSA-N
MW209.68 g/mol
LogP1.14
Rot. Bonds1

About (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

(1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 10375812) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
PubChem CID10375812
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name(1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESClc1ccc(N2C[C@@H]3CN[C@@H]3C2)cn1
InChIInChI=1S/C10H12ClN3/c11-10-2-1-8(4-13-10)14-5-7-3-12-9(7)6-14/h1-2,4,7,9,12H,3,5-6H2/t7-,9+/m0/s1
InChIKeyZUQWAAYYWZDXPL-IONNQARKSA-N
XLogP1.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.14
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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Related Compounds

Sofinicline
CID 10131048
1-Pyridin-3-yl-1,4-diazepane
CID 10654891
A-366833
CID 9942427
5-Amino-2-chloropyridine
CID 79305
1-(5-Chloropyridin-3-yl)piperazine
CID 10559857
(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 9813282
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9813803
2-(5,6-Dichloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 9816268
(1S,5R)-6-pyridin-3-yl-3,6-diaza-bicyclo[3.2.0]heptane
CID 9834096
(1S,5R)-6-(5-ethynylpyridin-3-yl)-3,6-diazabicyclo[3.2.0]-heptane
CID 9834228
(1S,5R)-6-(5-cyanopyridin-3-yl)-3,6-diazabicyclo[3.2.0]-heptane
CID 9834234
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 9834452

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane (CID 10375812) is (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane is Clc1ccc(N2C[C@@H]3CN[C@@H]3C2)cn1.
What is the InChIKey of (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is ZUQWAAYYWZDXPL-IONNQARKSA-N. The full InChI is InChI=1S/C10H12ClN3/c11-10-2-1-8(4-13-10)14-5-7-3-12-9(7)6-14/h1-2,4,7,9,12H,3,5-6H2/t7-,9+/m0/s1.
What are the key properties of (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
(1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 209.68 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(6-chloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 10375812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).