2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide

C28H26N6O3 — CID 122644159

IUPAC2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide
SMILESCOc1cc(OC)cc(N(CC(=O)Nc2ccccn2)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1
InChIInChI=1S/C28H26N6O3/c1-33-11-9-19(17-33)26-16-30-24-8-7-20(14-25(24)31-26)34(18-28(35)32-27-6-4-5-10-29-27)21-12-22(36-2)15-23(13-21)37-3/h4-17H,18H2,1-3H3,(H,29,32,35)
InChIKeyYVAPKJWSVVHWBC-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.82
Rot. Bonds8

About 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide

2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide (PubChem CID 122644159) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide
PubChem CID122644159
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide
SMILESCOc1cc(OC)cc(N(CC(=O)Nc2ccccn2)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1
InChIInChI=1S/C28H26N6O3/c1-33-11-9-19(17-33)26-16-30-24-8-7-20(14-25(24)31-26)34(18-28(35)32-27-6-4-5-10-29-27)21-12-22(36-2)15-23(13-21)37-3/h4-17H,18H2,1-3H3,(H,29,32,35)
InChIKeyYVAPKJWSVVHWBC-UHFFFAOYSA-N
XLogP4.82
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide?
The IUPAC name of 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide (CID 122644159) is 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide is COc1cc(OC)cc(N(CC(=O)Nc2ccccn2)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1.
What is the InChIKey of 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide?
The InChIKey is YVAPKJWSVVHWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-33-11-9-19(17-33)26-16-30-24-8-7-20(14-25(24)31-26)34(18-28(35)32-27-6-4-5-10-29-27)21-12-22(36-2)15-23(13-21)37-3/h4-17H,18H2,1-3H3,(H,29,32,35).
What are the key properties of 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide?
2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide has a molecular weight of 494.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide is sourced from PubChem (CID 122644159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).