9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline

C16H19BrN2O — CID 59626650

IUPAC9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline
SMILESCOc1cc2c(cc1Br)-c1c(C(C)(C)C)ncn1CC2
InChIInChI=1S/C16H19BrN2O/c1-16(2,3)15-14-11-8-12(17)13(20-4)7-10(11)5-6-19(14)9-18-15/h7-9H,5-6H2,1-4H3
InChIKeySZTUAXGNGCAGSZ-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.17
Rot. Bonds1

About 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline

9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline (PubChem CID 59626650) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline.

Molecular Properties

Compound Name9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline
PubChem CID59626650
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline
SMILESCOc1cc2c(cc1Br)-c1c(C(C)(C)C)ncn1CC2
InChIInChI=1S/C16H19BrN2O/c1-16(2,3)15-14-11-8-12(17)13(20-4)7-10(11)5-6-19(14)9-18-15/h7-9H,5-6H2,1-4H3
InChIKeySZTUAXGNGCAGSZ-UHFFFAOYSA-N
XLogP4.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline?
The IUPAC name of 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline (CID 59626650) is 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline.
What is the SMILES notation for 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline?
The canonical SMILES for 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline is COc1cc2c(cc1Br)-c1c(C(C)(C)C)ncn1CC2.
What is the InChIKey of 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline?
The InChIKey is SZTUAXGNGCAGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-16(2,3)15-14-11-8-12(17)13(20-4)7-10(11)5-6-19(14)9-18-15/h7-9H,5-6H2,1-4H3.
What are the key properties of 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline?
9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline has a molecular weight of 335.25 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-tert-butyl-8-methoxy-5,6-dihydroimidazo[5,1-a]isoquinoline is sourced from PubChem (CID 59626650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).