(1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane

C10H13N3 — CID 16747994

IUPAC(1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESc1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIInChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2/t8-,10-/m0/s1
InChIKeyZGHKBXCWIZHPBZ-WPRPVWTQSA-N
MW175.24 g/mol
LogP0.63
Rot. Bonds1

About (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 16747994) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID16747994
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name(1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESc1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIInChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2/t8-,10-/m0/s1
InChIKeyZGHKBXCWIZHPBZ-WPRPVWTQSA-N
XLogP0.63
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane (CID 16747994) is (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane is c1cncc(N2C[C@@H]3C[C@H]2CN3)c1.
What is the InChIKey of (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ZGHKBXCWIZHPBZ-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H13N3/c1-2-9(5-11-3-1)13-7-8-4-10(13)6-12-8/h1-3,5,8,10,12H,4,6-7H2/t8-,10-/m0/s1.
What are the key properties of (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 175.24 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 16747994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).