8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline

C13H16N4O2 — CID 684140

IUPAC8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nnnn1C(C)(C)C2
InChIInChI=1S/C13H16N4O2/c1-13(2)7-8-5-10(18-3)11(19-4)6-9(8)12-14-15-16-17(12)13/h5-6H,7H2,1-4H3
InChIKeyHUQXPHGKGQEUTG-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.65
Rot. Bonds2

About 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline

8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline (PubChem CID 684140) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline
PubChem CID684140
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nnnn1C(C)(C)C2
InChIInChI=1S/C13H16N4O2/c1-13(2)7-8-5-10(18-3)11(19-4)6-9(8)12-14-15-16-17(12)13/h5-6H,7H2,1-4H3
InChIKeyHUQXPHGKGQEUTG-UHFFFAOYSA-N
XLogP1.65
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline (CID 684140) is 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline is COc1cc2c(cc1OC)-c1nnnn1C(C)(C)C2.
What is the InChIKey of 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline?
The InChIKey is HUQXPHGKGQEUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2)7-8-5-10(18-3)11(19-4)6-9(8)12-14-15-16-17(12)13/h5-6H,7H2,1-4H3.
What are the key properties of 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline?
8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline has a molecular weight of 260.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 684140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).