4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one

C24H30N3O4+ — CID 8993374

IUPAC4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCCOc1cc2c(cc1OCC)C[NH+]([C@@H](C)C(=O)N1CC(=O)Nc3ccccc31)CC2
InChIInChI=1S/C24H29N3O4/c1-4-30-21-12-17-10-11-26(14-18(17)13-22(21)31-5-2)16(3)24(29)27-15-23(28)25-19-8-6-7-9-20(19)27/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,25,28)/p+1/t16-/m0/s1
InChIKeyMWEUZBQHQNOQEF-INIZCTEOSA-O
MW424.52 g/mol
LogP1.80
Rot. Bonds6

About 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8993374) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8993374
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCCOc1cc2c(cc1OCC)C[NH+]([C@@H](C)C(=O)N1CC(=O)Nc3ccccc31)CC2
InChIInChI=1S/C24H29N3O4/c1-4-30-21-12-17-10-11-26(14-18(17)13-22(21)31-5-2)16(3)24(29)27-15-23(28)25-19-8-6-7-9-20(19)27/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,25,28)/p+1/t16-/m0/s1
InChIKeyMWEUZBQHQNOQEF-INIZCTEOSA-O
XLogP1.80
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate
CID 8772961
4-[2-(2-ethoxyphenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
CID 26860466
(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide
CID 8993353
4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 11931935
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9406689
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 28822186
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
4-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 94434788
4-[(2R)-2-phenoxybutanoyl]-1,3-dihydroquinoxalin-2-one
CID 40747048
4-[(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8800628
4-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8958012

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one (CID 8993374) is 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one is CCOc1cc2c(cc1OCC)C[NH+]([C@@H](C)C(=O)N1CC(=O)Nc3ccccc31)CC2.
What is the InChIKey of 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is MWEUZBQHQNOQEF-INIZCTEOSA-O. The full InChI is InChI=1S/C24H29N3O4/c1-4-30-21-12-17-10-11-26(14-18(17)13-22(21)31-5-2)16(3)24(29)27-15-23(28)25-19-8-6-7-9-20(19)27/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,25,28)/p+1/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 424.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8993374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).