3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]

C22H23N3O — CID 759834

IUPAC3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
SMILESCOc1ccc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C22H23N3O/c1-26-18-11-9-16(10-12-18)20-23-24-21-19-8-4-3-7-17(19)15-22(25(20)21)13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-15H2,1H3
InChIKeyHNFMNPZXRJWDLM-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.84
Rot. Bonds2

About 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]

3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] (PubChem CID 759834) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane].

Molecular Properties

Compound Name3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
PubChem CID759834
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]
SMILESCOc1ccc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C22H23N3O/c1-26-18-11-9-16(10-12-18)20-23-24-21-19-8-4-3-7-17(19)15-22(25(20)21)13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-15H2,1H3
InChIKeyHNFMNPZXRJWDLM-UHFFFAOYSA-N
XLogP4.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]?
The IUPAC name of 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] (CID 759834) is 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane].
What is the SMILES notation for 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]?
The canonical SMILES for 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] is COc1ccc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]?
The InChIKey is HNFMNPZXRJWDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-26-18-11-9-16(10-12-18)20-23-24-21-19-8-4-3-7-17(19)15-22(25(20)21)13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-15H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane]?
3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] has a molecular weight of 345.45 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclohexane] is sourced from PubChem (CID 759834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).