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

C17H21N3O2 — CID 765461

IUPAC8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
SMILESCOc1cc2c(cc1OC)-c1nnc(C)n1C1(CCCC1)C2
InChIInChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3
InChIKeyXMFJHANHXYIDSH-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.10
Rot. Bonds2

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

8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] (PubChem CID 765461) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane].

Molecular Properties

Compound Name8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
PubChem CID765461
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]
SMILESCOc1cc2c(cc1OC)-c1nnc(C)n1C1(CCCC1)C2
InChIInChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3
InChIKeyXMFJHANHXYIDSH-UHFFFAOYSA-N
XLogP3.10
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The IUPAC name of 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] (CID 765461) is 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane].
What is the SMILES notation for 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The canonical SMILES for 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] is COc1cc2c(cc1OC)-c1nnc(C)n1C1(CCCC1)C2.
What is the InChIKey of 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
The InChIKey is XMFJHANHXYIDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane]?
8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] has a molecular weight of 299.37 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3-methylspiro[6H-[1,2,4]triazolo[3,4-a]isoquinoline-5,1'-cyclopentane] is sourced from PubChem (CID 765461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).