2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

C27H23N3O5 — CID 70645713

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESCOc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H23N3O5/c1-33-19-6-8-22-16(13-19)3-2-10-30(22)26-25(17-5-9-23-24(15-17)35-12-11-34-23)28-20-7-4-18(27(31)32)14-21(20)29-26/h4-9,13-15H,2-3,10-12H2,1H3,(H,31,32)
InChIKeyKPVNTQMMUPWWOY-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.86
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 70645713) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID70645713
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid
SMILESCOc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H23N3O5/c1-33-19-6-8-22-16(13-19)3-2-10-30(22)26-25(17-5-9-23-24(15-17)35-12-11-34-23)28-20-7-4-18(27(31)32)14-21(20)29-26/h4-9,13-15H,2-3,10-12H2,1H3,(H,31,32)
InChIKeyKPVNTQMMUPWWOY-UHFFFAOYSA-N
XLogP4.86
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid (CID 70645713) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is KPVNTQMMUPWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-33-19-6-8-22-16(13-19)3-2-10-30(22)26-25(17-5-9-23-24(15-17)35-12-11-34-23)28-20-7-4-18(27(31)32)14-21(20)29-26/h4-9,13-15H,2-3,10-12H2,1H3,(H,31,32).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 469.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).