(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone

C24H17BrN4O3 — CID 122189033

IUPAC(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc4ccccc4c23)n1
InChIInChI=1S/C24H17BrN4O3/c1-31-23-26-22(27-24(28-23)32-2)18-13-19(21(30)15-7-9-16(25)10-8-15)29-12-11-14-5-3-4-6-17(14)20(18)29/h3-13H,1-2H3
InChIKeyYEAPBAZIXWNNFS-UHFFFAOYSA-N
MW489.33 g/mol
LogP4.96
Rot. Bonds5

About (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone

(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone (PubChem CID 122189033) has the molecular formula C24H17BrN4O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone
PubChem CID122189033
Molecular FormulaC24H17BrN4O3
Molecular Weight489.33 g/mol
Exact Mass488.05
IUPAC Name(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc4ccccc4c23)n1
InChIInChI=1S/C24H17BrN4O3/c1-31-23-26-22(27-24(28-23)32-2)18-13-19(21(30)15-7-9-16(25)10-8-15)29-12-11-14-5-3-4-6-17(14)20(18)29/h3-13H,1-2H3
InChIKeyYEAPBAZIXWNNFS-UHFFFAOYSA-N
XLogP4.96
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone?
The IUPAC name of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone (CID 122189033) is (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone is COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc4ccccc4c23)n1.
What is the InChIKey of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone?
The InChIKey is YEAPBAZIXWNNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O3/c1-31-23-26-22(27-24(28-23)32-2)18-13-19(21(30)15-7-9-16(25)10-8-15)29-12-11-14-5-3-4-6-17(14)20(18)29/h3-13H,1-2H3.
What are the key properties of (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone?
(4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone has a molecular weight of 489.33 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolo[2,1-a]isoquinolin-3-yl]methanone is sourced from PubChem (CID 122189033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).