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

C21H26BrN5O — CID 70104506

IUPAC6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline
SMILESCCC(COC)n1nnc2c(N3CCCc4cc(Br)cc(C)c43)nc(C)cc21
InChIInChI=1S/C21H26BrN5O/c1-5-17(12-28-4)27-18-10-14(3)23-21(19(18)24-25-27)26-8-6-7-15-11-16(22)9-13(2)20(15)26/h9-11,17H,5-8,12H2,1-4H3
InChIKeySVPUUMQRAPGYOA-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.89
Rot. Bonds5

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

6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline (PubChem CID 70104506) has the molecular formula C21H26BrN5O and a molecular weight of 444.38 g/mol. Its IUPAC name is 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline
PubChem CID70104506
Molecular FormulaC21H26BrN5O
Molecular Weight444.38 g/mol
Exact Mass443.13
IUPAC Name6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline
SMILESCCC(COC)n1nnc2c(N3CCCc4cc(Br)cc(C)c43)nc(C)cc21
InChIInChI=1S/C21H26BrN5O/c1-5-17(12-28-4)27-18-10-14(3)23-21(19(18)24-25-27)26-8-6-7-15-11-16(22)9-13(2)20(15)26/h9-11,17H,5-8,12H2,1-4H3
InChIKeySVPUUMQRAPGYOA-UHFFFAOYSA-N
XLogP4.89
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline (CID 70104506) is 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline is CCC(COC)n1nnc2c(N3CCCc4cc(Br)cc(C)c43)nc(C)cc21.
What is the InChIKey of 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is SVPUUMQRAPGYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O/c1-5-17(12-28-4)27-18-10-14(3)23-21(19(18)24-25-27)26-8-6-7-15-11-16(22)9-13(2)20(15)26/h9-11,17H,5-8,12H2,1-4H3.
What are the key properties of 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline?
6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-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 6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 70104506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).