(3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]

C18H20N4 — CID 118051274

IUPAC(3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESc1ccc2cc(C3=N[C@@]4(CC5CCC4CC5)NN3)ncc2c1
InChIInChI=1S/C18H20N4/c1-2-4-14-11-19-16(9-13(14)3-1)17-20-18(22-21-17)10-12-5-7-15(18)8-6-12/h1-4,9,11-12,15,22H,5-8,10H2,(H,20,21)/t12?,15?,18-/m0/s1
InChIKeyFQHUNVLUYHOFSK-WOOZHMMNSA-N
MW292.39 g/mol
LogP3.00
Rot. Bonds1

About (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]

(3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (PubChem CID 118051274) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].

Molecular Properties

Compound Name(3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
PubChem CID118051274
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name(3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]
SMILESc1ccc2cc(C3=N[C@@]4(CC5CCC4CC5)NN3)ncc2c1
InChIInChI=1S/C18H20N4/c1-2-4-14-11-19-16(9-13(14)3-1)17-20-18(22-21-17)10-12-5-7-15(18)8-6-12/h1-4,9,11-12,15,22H,5-8,10H2,(H,20,21)/t12?,15?,18-/m0/s1
InChIKeyFQHUNVLUYHOFSK-WOOZHMMNSA-N
XLogP3.00
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The IUPAC name of (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] (CID 118051274) is (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane].
What is the SMILES notation for (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The canonical SMILES for (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is c1ccc2cc(C3=N[C@@]4(CC5CCC4CC5)NN3)ncc2c1.
What is the InChIKey of (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
The InChIKey is FQHUNVLUYHOFSK-WOOZHMMNSA-N. The full InChI is InChI=1S/C18H20N4/c1-2-4-14-11-19-16(9-13(14)3-1)17-20-18(22-21-17)10-12-5-7-15(18)8-6-12/h1-4,9,11-12,15,22H,5-8,10H2,(H,20,21)/t12?,15?,18-/m0/s1.
What are the key properties of (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane]?
(3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] has a molecular weight of 292.39 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-isoquinolin-3-ylspiro[1,2-dihydro-1,2,4-triazole-3,2'-bicyclo[2.2.2]octane] is sourced from PubChem (CID 118051274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).