(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane

C12H17N3 — CID 66757627

IUPAC(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
SMILESCc1ccc(N2C[C@@H]3CNCC[C@@H]32)cn1
InChIInChI=1S/C12H17N3/c1-9-2-3-11(7-14-9)15-8-10-6-13-5-4-12(10)15/h2-3,7,10,12-13H,4-6,8H2,1H3/t10-,12-/m0/s1
InChIKeyWIXKDPXGNKHZCO-JQWIXIFHSA-N
MW203.29 g/mol
LogP1.19
Rot. Bonds1

About (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane

(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane (PubChem CID 66757627) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
PubChem CID66757627
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
SMILESCc1ccc(N2C[C@@H]3CNCC[C@@H]32)cn1
InChIInChI=1S/C12H17N3/c1-9-2-3-11(7-14-9)15-8-10-6-13-5-4-12(10)15/h2-3,7,10,12-13H,4-6,8H2,1H3/t10-,12-/m0/s1
InChIKeyWIXKDPXGNKHZCO-JQWIXIFHSA-N
XLogP1.19
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-6-(6-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 66757631
7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647012
(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 87137238
6-[(1R,6R)-3,7-diazabicyclo[4.2.0]octan-7-yl]furo[3,2-b]pyridine
CID 66758095
(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octane
CID 67116692
7-(5-fluoro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647177
8-(4-methylphenyl)-3,8-diazabicyclo[4.2.0]octane
CID 70266351
(1R,6S)-3-(6-methyl-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 66757628
(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane
CID 135297088
4-(6-methyl-3-pyridinyl)-1,4-diazabicyclo[3.3.2]decane
CID 69319605
(3aS,7aR)-1-(5-chloro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 169123246
2-methyl-6-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.1]heptane
CID 169153064

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The IUPAC name of (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane (CID 66757627) is (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane.
What is the SMILES notation for (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The canonical SMILES for (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane is Cc1ccc(N2C[C@@H]3CNCC[C@@H]32)cn1.
What is the InChIKey of (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
The InChIKey is WIXKDPXGNKHZCO-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H17N3/c1-9-2-3-11(7-14-9)15-8-10-6-13-5-4-12(10)15/h2-3,7,10,12-13H,4-6,8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane?
(1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane has a molecular weight of 203.29 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-(6-methyl-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 66757627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).