8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline

C21H26BrN5O — CID 70026941

About 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline

8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline (PubChem CID 70026941) has the molecular formula C21H26BrN5O and a molecular weight of 444.38 g/mol. Its IUPAC name is 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline
• PubChem CID: 70026941
• Molecular Formula: C21H26BrN5O
• Molecular Weight: 444.38 g/mol
• Exact Mass: 443.13
• IUPAC Name: 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline
• SMILES: CCC(COC)n1nnc2c(N3CCCc4cc(C)cc(Br)c43)nc(C)cc21
• InChI: InChI=1S/C21H26BrN5O/c1-5-16(12-28-4)27-18-11-14(3)23-21(19(18)24-25-27)26-8-6-7-15-9-13(2)10-17(22)20(15)26/h9-11,16H,5-8,12H2,1-4H3
• InChIKey: RZZDGUAVRMXRFO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline?

The IUPAC name of 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline (CID 70026941) is 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline?

The canonical SMILES for 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline is CCC(COC)n1nnc2c(N3CCCc4cc(C)cc(Br)c43)nc(C)cc21.

What is the InChIKey of 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline?

The InChIKey is RZZDGUAVRMXRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O/c1-5-16(12-28-4)27-18-11-14(3)23-21(19(18)24-25-27)26-8-6-7-15-9-13(2)10-17(22)20(15)26/h9-11,16H,5-8,12H2,1-4H3.

What are the key properties of 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline?

8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 444.38 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 70026941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).