7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one

C24H24BrN3O3 — CID 66960598

IUPAC7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one
SMILESCn1c(=O)ccc2cc(OCCCNCCn3ccc4ccc(Br)cc4c3=O)ccc21
InChIInChI=1S/C24H24BrN3O3/c1-27-22-7-6-20(15-18(22)4-8-23(27)29)31-14-2-10-26-11-13-28-12-9-17-3-5-19(25)16-21(17)24(28)30/h3-9,12,15-16,26H,2,10-11,13-14H2,1H3
InChIKeyDEMSTHJJNYFDLN-UHFFFAOYSA-N
MW482.38 g/mol
LogP3.67
Rot. Bonds8

About 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one

7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one (PubChem CID 66960598) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one
PubChem CID66960598
Molecular FormulaC24H24BrN3O3
Molecular Weight482.38 g/mol
Exact Mass481.10
IUPAC Name7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one
SMILESCn1c(=O)ccc2cc(OCCCNCCn3ccc4ccc(Br)cc4c3=O)ccc21
InChIInChI=1S/C24H24BrN3O3/c1-27-22-7-6-20(15-18(22)4-8-23(27)29)31-14-2-10-26-11-13-28-12-9-17-3-5-19(25)16-21(17)24(28)30/h3-9,12,15-16,26H,2,10-11,13-14H2,1H3
InChIKeyDEMSTHJJNYFDLN-UHFFFAOYSA-N
XLogP3.67
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one?
The IUPAC name of 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one (CID 66960598) is 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one.
What is the SMILES notation for 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one?
The canonical SMILES for 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one is Cn1c(=O)ccc2cc(OCCCNCCn3ccc4ccc(Br)cc4c3=O)ccc21.
What is the InChIKey of 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one?
The InChIKey is DEMSTHJJNYFDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O3/c1-27-22-7-6-20(15-18(22)4-8-23(27)29)31-14-2-10-26-11-13-28-12-9-17-3-5-19(25)16-21(17)24(28)30/h3-9,12,15-16,26H,2,10-11,13-14H2,1H3.
What are the key properties of 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one?
7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one has a molecular weight of 482.38 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropylamino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 66960598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).