3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one

C22H23N3O4 — CID 71691969

IUPAC3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCc1nc3ccccc3[nH]c1=O)CC2
InChIInChI=1S/C22H23N3O4/c1-28-19-11-14-9-10-25(13-15(14)12-20(19)29-2)21(26)8-7-18-22(27)24-17-6-4-3-5-16(17)23-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyATXDYIXTHPEALX-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.46
Rot. Bonds5

About 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one

3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one (PubChem CID 71691969) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one
PubChem CID71691969
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCc1nc3ccccc3[nH]c1=O)CC2
InChIInChI=1S/C22H23N3O4/c1-28-19-11-14-9-10-25(13-15(14)12-20(19)29-2)21(26)8-7-18-22(27)24-17-6-4-3-5-16(17)23-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyATXDYIXTHPEALX-UHFFFAOYSA-N
XLogP2.46
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

3-[3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 110741171
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474431
3-[3-oxo-3-[4-(2-oxopropyl)piperazin-1-yl]propyl]-1H-quinoxalin-2-one
CID 110665541
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474428
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinoxalin-2-one
CID 8853290
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
3-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 17430756
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-one
CID 71826271
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one (CID 71691969) is 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one is COc1cc2c(cc1OC)CN(C(=O)CCc1nc3ccccc3[nH]c1=O)CC2.
What is the InChIKey of 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one?
The InChIKey is ATXDYIXTHPEALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-19-11-14-9-10-25(13-15(14)12-20(19)29-2)21(26)8-7-18-22(27)24-17-6-4-3-5-16(17)23-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,27).
What are the key properties of 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one?
3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one has a molecular weight of 393.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 71691969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).