(3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole

C17H18N6O2 — CID 138003232

IUPAC(3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCc1nccn1-c1ccc(-c2noc([C@]34CNC[C@H]3COC4)n2)cn1
InChIInChI=1S/C17H18N6O2/c1-11-19-4-5-23(11)14-3-2-12(6-20-14)15-21-16(25-22-15)17-9-18-7-13(17)8-24-10-17/h2-6,13,18H,7-10H2,1H3/t13-,17-/m0/s1
InChIKeyXSQRBLMMJGMLJD-GUYCJALGSA-N
MW338.37 g/mol
LogP1.11
Rot. Bonds3

About (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole

(3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 138003232) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID138003232
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCc1nccn1-c1ccc(-c2noc([C@]34CNC[C@H]3COC4)n2)cn1
InChIInChI=1S/C17H18N6O2/c1-11-19-4-5-23(11)14-3-2-12(6-20-14)15-21-16(25-22-15)17-9-18-7-13(17)8-24-10-17/h2-6,13,18H,7-10H2,1H3/t13-,17-/m0/s1
InChIKeyXSQRBLMMJGMLJD-GUYCJALGSA-N
XLogP1.11
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 138003232) is (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole is Cc1nccn1-c1ccc(-c2noc([C@]34CNC[C@H]3COC4)n2)cn1.
What is the InChIKey of (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is XSQRBLMMJGMLJD-GUYCJALGSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-11-19-4-5-23(11)14-3-2-12(6-20-14)15-21-16(25-22-15)17-9-18-7-13(17)8-24-10-17/h2-6,13,18H,7-10H2,1H3/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole?
(3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 338.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-[3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 138003232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).