3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid

C15H18N2O5 — CID 94765802

IUPAC3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid
SMILESCC1(C)Nc2cc3c(cc2N(CCC(=O)O)C1=O)OCCO3
InChIInChI=1S/C15H18N2O5/c1-15(2)14(20)17(4-3-13(18)19)10-8-12-11(7-9(10)16-15)21-5-6-22-12/h7-8,16H,3-6H2,1-2H3,(H,18,19)
InChIKeyOHIPVEBIZDDXOV-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.47
Rot. Bonds3

About 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid

3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid (PubChem CID 94765802) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid.

Molecular Properties

Compound Name3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid
PubChem CID94765802
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid
SMILESCC1(C)Nc2cc3c(cc2N(CCC(=O)O)C1=O)OCCO3
InChIInChI=1S/C15H18N2O5/c1-15(2)14(20)17(4-3-13(18)19)10-8-12-11(7-9(10)16-15)21-5-6-22-12/h7-8,16H,3-6H2,1-2H3,(H,18,19)
InChIKeyOHIPVEBIZDDXOV-UHFFFAOYSA-N
XLogP1.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethyl-8-(3-methylbutyl)-5H-[1,3]dioxolo[4,5-g]quinoxalin-7-one
CID 82157901
6,7-dichloro-3,3-dimethyl-1-propyl-4H-quinoxalin-2-one
CID 82157682
6,7-difluoro-3,3-dimethyl-1-(3-methylbutyl)-4H-quinoxalin-2-one
CID 82157550
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 28971868
2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid
CID 82157911
2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]acetic acid
CID 43171118
2-(3,3-dimethyl-2-oxo-4H-quinoxalin-1-yl)acetic acid
CID 82157084
3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338542
1-ethyl-6,7-difluoro-3,3-dimethyl-4H-quinoxalin-2-one
CID 82157548
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 9214464
8-ethyl-6-(2-methylprop-2-enyl)-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]quinoxalin-7-one
CID 82157756
5,5-dimethyl-3-(3-morpholin-4-yl-3-oxopropyl)imidazolidine-2,4-dione
CID 60655462

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid?
The IUPAC name of 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid (CID 94765802) is 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid.
What is the SMILES notation for 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid?
The canonical SMILES for 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid is CC1(C)Nc2cc3c(cc2N(CCC(=O)O)C1=O)OCCO3.
What is the InChIKey of 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid?
The InChIKey is OHIPVEBIZDDXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-15(2)14(20)17(4-3-13(18)19)10-8-12-11(7-9(10)16-15)21-5-6-22-12/h7-8,16H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid?
3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-9-yl)propanoic acid is sourced from PubChem (CID 94765802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).