8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]

C20H21N3O2S — CID 1362586

IUPAC8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
SMILESCOc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C1(CCCC1)C2
InChIInChI=1S/C20H21N3O2S/c1-24-15-10-13-12-20(7-3-4-8-20)23-18(14(13)11-16(15)25-2)21-22-19(23)17-6-5-9-26-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3
InChIKeyPMVRBPGFRAAYNA-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.52
Rot. Bonds3

About 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]

8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] (PubChem CID 1362586) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane].

Molecular Properties

Compound Name8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
PubChem CID1362586
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
SMILESCOc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C1(CCCC1)C2
InChIInChI=1S/C20H21N3O2S/c1-24-15-10-13-12-20(7-3-4-8-20)23-18(14(13)11-16(15)25-2)21-22-19(23)17-6-5-9-26-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3
InChIKeyPMVRBPGFRAAYNA-UHFFFAOYSA-N
XLogP4.52
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The IUPAC name of 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] (CID 1362586) is 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane].
What is the SMILES notation for 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The canonical SMILES for 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] is COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C1(CCCC1)C2.
What is the InChIKey of 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The InChIKey is PMVRBPGFRAAYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-24-15-10-13-12-20(7-3-4-8-20)23-18(14(13)11-16(15)25-2)21-22-19(23)17-6-5-9-26-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3.
What are the key properties of 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] has a molecular weight of 367.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3-thiophen-2-ylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] is sourced from PubChem (CID 1362586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).