8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]

C23H25N3O3 — CID 1121309

IUPAC8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
SMILESCOc1ccc(-c2nnc3n2C2(CCCC2)Cc2cc(OC)c(OC)cc2-3)cc1
InChIInChI=1S/C23H25N3O3/c1-27-17-8-6-15(7-9-17)21-24-25-22-18-13-20(29-3)19(28-2)12-16(18)14-23(26(21)22)10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyOAIHDENGIDBBCP-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.46
Rot. Bonds4

About 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]

8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] (PubChem CID 1121309) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane].

Molecular Properties

Compound Name8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
PubChem CID1121309
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
SMILESCOc1ccc(-c2nnc3n2C2(CCCC2)Cc2cc(OC)c(OC)cc2-3)cc1
InChIInChI=1S/C23H25N3O3/c1-27-17-8-6-15(7-9-17)21-24-25-22-18-13-20(29-3)19(28-2)12-16(18)14-23(26(21)22)10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyOAIHDENGIDBBCP-UHFFFAOYSA-N
XLogP4.46
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.46
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-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The IUPAC name of 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] (CID 1121309) is 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane].
What is the SMILES notation for 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The canonical SMILES for 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] is COc1ccc(-c2nnc3n2C2(CCCC2)Cc2cc(OC)c(OC)cc2-3)cc1.
What is the InChIKey of 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The InChIKey is OAIHDENGIDBBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-27-17-8-6-15(7-9-17)21-24-25-22-18-13-20(29-3)19(28-2)12-16(18)14-23(26(21)22)10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3.
What are the key properties of 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] has a molecular weight of 391.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3-(4-methoxyphenyl)spiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] is sourced from PubChem (CID 1121309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).