2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline

C28H30N6O5S — CID 174609790

IUPAC2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN3CCCC3)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C28H30N6O5S/c1-38-22-15-20(16-23(17-22)39-2)30-27-28(32-25-11-4-3-10-24(25)31-27)34(40(36)37)21-9-7-8-19(14-21)29-26(35)18-33-12-5-6-13-33/h3-4,7-11,14-17H,5-6,12-13,18H2,1-2H3,(H,29,35)(H,30,31)(H,36,37)
InChIKeyUYPFFNBYLDGTGX-UHFFFAOYSA-N
MW562.65 g/mol
LogP4.70
Rot. Bonds10

About 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline (PubChem CID 174609790) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
PubChem CID174609790
Molecular FormulaC28H30N6O5S
Molecular Weight562.65 g/mol
Exact Mass562.20
IUPAC Name2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN3CCCC3)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C28H30N6O5S/c1-38-22-15-20(16-23(17-22)39-2)30-27-28(32-25-11-4-3-10-24(25)31-27)34(40(36)37)21-9-7-8-19(14-21)29-26(35)18-33-12-5-6-13-33/h3-4,7-11,14-17H,5-6,12-13,18H2,1-2H3,(H,29,35)(H,30,31)(H,36,37)
InChIKeyUYPFFNBYLDGTGX-UHFFFAOYSA-N
XLogP4.70
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline with MolForge

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Related Compounds

2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174624344
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide
CID 58274249
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 57448552
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 58274225

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline?
The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline (CID 174609790) is 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN3CCCC3)c2)S(=O)O)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline?
The InChIKey is UYPFFNBYLDGTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S/c1-38-22-15-20(16-23(17-22)39-2)30-27-28(32-25-11-4-3-10-24(25)31-27)34(40(36)37)21-9-7-8-19(14-21)29-26(35)18-33-12-5-6-13-33/h3-4,7-11,14-17H,5-6,12-13,18H2,1-2H3,(H,29,35)(H,30,31)(H,36,37).
What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline?
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline has a molecular weight of 562.65 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline is sourced from PubChem (CID 174609790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).