3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide

C30H24N4O4 — CID 53383430

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1C(c2ccc3c(c2)OCO3)=Nc2ccccc2N1C(=O)c1ccccn1
InChIInChI=1S/C30H24N4O4/c1-18-8-7-9-19(2)26(18)33-29(35)28-27(20-13-14-24-25(16-20)38-17-37-24)32-21-10-3-4-12-23(21)34(28)30(36)22-11-5-6-15-31-22/h3-16,28H,17H2,1-2H3,(H,33,35)
InChIKeyFMXOKFPBEOHABB-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.22
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide

3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide (PubChem CID 53383430) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide
PubChem CID53383430
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1C(c2ccc3c(c2)OCO3)=Nc2ccccc2N1C(=O)c1ccccn1
InChIInChI=1S/C30H24N4O4/c1-18-8-7-9-19(2)26(18)33-29(35)28-27(20-13-14-24-25(16-20)38-17-37-24)32-21-10-3-4-12-23(21)34(28)30(36)22-11-5-6-15-31-22/h3-16,28H,17H2,1-2H3,(H,33,35)
InChIKeyFMXOKFPBEOHABB-UHFFFAOYSA-N
XLogP5.22
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide (CID 53383430) is 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide is Cc1cccc(C)c1NC(=O)C1C(c2ccc3c(c2)OCO3)=Nc2ccccc2N1C(=O)c1ccccn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide?
The InChIKey is FMXOKFPBEOHABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-18-8-7-9-19(2)26(18)33-29(35)28-27(20-13-14-24-25(16-20)38-17-37-24)32-21-10-3-4-12-23(21)34(28)30(36)22-11-5-6-15-31-22/h3-16,28H,17H2,1-2H3,(H,33,35).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide is sourced from PubChem (CID 53383430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).