3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid

C16H18N2O3 — CID 63778942

IUPAC3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCN(C)c3ccccc32)oc1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-11-9-12(21-15(11)16(19)20)10-18-8-7-17(2)13-5-3-4-6-14(13)18/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyRBSFPYBIZLSDTD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.74
Rot. Bonds3

About 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 63778942) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID63778942
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCN(C)c3ccccc32)oc1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-11-9-12(21-15(11)16(19)20)10-18-8-7-17(2)13-5-3-4-6-14(13)18/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyRBSFPYBIZLSDTD-UHFFFAOYSA-N
XLogP2.74
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid (CID 63778942) is 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid is Cc1cc(CN2CCN(C)c3ccccc32)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is RBSFPYBIZLSDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-9-12(21-15(11)16(19)20)10-18-8-7-17(2)13-5-3-4-6-14(13)18/h3-6,9H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63778942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).