(5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole

C21H26N4O — CID 18987434

IUPAC(5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole
SMILESCn1cc(C2=N/C(=C\C3CCN4CCCCC4C3)ON2)c2ccccc21
InChIInChI=1S/C21H26N4O/c1-24-14-18(17-7-2-3-8-19(17)24)21-22-20(26-23-21)13-15-9-11-25-10-5-4-6-16(25)12-15/h2-3,7-8,13-16H,4-6,9-12H2,1H3,(H,22,23)/b20-13+
InChIKeyCTLAAUGITHDXGB-DEDYPNTBSA-N
MW350.47 g/mol
LogP3.57
Rot. Bonds2

About (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole

(5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole (PubChem CID 18987434) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole
PubChem CID18987434
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole
SMILESCn1cc(C2=N/C(=C\C3CCN4CCCCC4C3)ON2)c2ccccc21
InChIInChI=1S/C21H26N4O/c1-24-14-18(17-7-2-3-8-19(17)24)21-22-20(26-23-21)13-15-9-11-25-10-5-4-6-16(25)12-15/h2-3,7-8,13-16H,4-6,9-12H2,1H3,(H,22,23)/b20-13+
InChIKeyCTLAAUGITHDXGB-DEDYPNTBSA-N
XLogP3.57
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole?
The IUPAC name of (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole (CID 18987434) is (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole.
What is the SMILES notation for (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole?
The canonical SMILES for (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole is Cn1cc(C2=N/C(=C\C3CCN4CCCCC4C3)ON2)c2ccccc21.
What is the InChIKey of (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole?
The InChIKey is CTLAAUGITHDXGB-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H26N4O/c1-24-14-18(17-7-2-3-8-19(17)24)21-22-20(26-23-21)13-15-9-11-25-10-5-4-6-16(25)12-15/h2-3,7-8,13-16H,4-6,9-12H2,1H3,(H,22,23)/b20-13+.
What are the key properties of (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole?
(5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole has a molecular weight of 350.47 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ylmethylidene)-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole is sourced from PubChem (CID 18987434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).