6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol

C26H30BrN3O5 — CID 147395086

IUPAC6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol
SMILESCOc1cc2c(c(OC)n1)-c1c(OC)cccc1C(c1cc(Br)cnc1OC)C2(O)CCN(C)C
InChIInChI=1S/C26H30BrN3O5/c1-30(2)11-10-26(31)18-13-20(33-4)29-25(35-6)22(18)21-16(8-7-9-19(21)32-3)23(26)17-12-15(27)14-28-24(17)34-5/h7-9,12-14,23,31H,10-11H2,1-6H3
InChIKeyDNQIAUVRAXSJBE-UHFFFAOYSA-N
MW544.45 g/mol
LogP4.23
Rot. Bonds8

About 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol

6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol (PubChem CID 147395086) has the molecular formula C26H30BrN3O5 and a molecular weight of 544.45 g/mol. Its IUPAC name is 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol.

Molecular Properties

Compound Name6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol
PubChem CID147395086
Molecular FormulaC26H30BrN3O5
Molecular Weight544.45 g/mol
Exact Mass543.14
IUPAC Name6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol
SMILESCOc1cc2c(c(OC)n1)-c1c(OC)cccc1C(c1cc(Br)cnc1OC)C2(O)CCN(C)C
InChIInChI=1S/C26H30BrN3O5/c1-30(2)11-10-26(31)18-13-20(33-4)29-25(35-6)22(18)21-16(8-7-9-19(21)32-3)23(26)17-12-15(27)14-28-24(17)34-5/h7-9,12-14,23,31H,10-11H2,1-6H3
InChIKeyDNQIAUVRAXSJBE-UHFFFAOYSA-N
XLogP4.23
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol?
The IUPAC name of 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol (CID 147395086) is 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol.
What is the SMILES notation for 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol?
The canonical SMILES for 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol is COc1cc2c(c(OC)n1)-c1c(OC)cccc1C(c1cc(Br)cnc1OC)C2(O)CCN(C)C.
What is the InChIKey of 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol?
The InChIKey is DNQIAUVRAXSJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O5/c1-30(2)11-10-26(31)18-13-20(33-4)29-25(35-6)22(18)21-16(8-7-9-19(21)32-3)23(26)17-12-15(27)14-28-24(17)34-5/h7-9,12-14,23,31H,10-11H2,1-6H3.
What are the key properties of 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol?
6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol has a molecular weight of 544.45 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-methoxy-3-pyridinyl)-5-[2-(dimethylamino)ethyl]-1,3,10-trimethoxy-6H-benzo[h]isoquinolin-5-ol is sourced from PubChem (CID 147395086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).