2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline

C29H31N6O5S- — CID 175269076

IUPAC2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN3CCCC3C)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C29H32N6O5S/c1-19-8-7-13-34(19)18-27(36)30-20-9-6-10-22(14-20)35(41(37)38)29-28(32-25-11-4-5-12-26(25)33-29)31-21-15-23(39-2)17-24(16-21)40-3/h4-6,9-12,14-17,19H,7-8,13,18H2,1-3H3,(H,30,36)(H,31,32)(H,37,38)/p-1
InChIKeyCLWFFOMUAYZSGU-UHFFFAOYSA-M
MW575.67 g/mol
LogP4.75
Rot. Bonds10

About 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline (PubChem CID 175269076) has the molecular formula C29H31N6O5S- and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
PubChem CID175269076
Molecular FormulaC29H31N6O5S-
Molecular Weight575.67 g/mol
Exact Mass575.21
IUPAC Name2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN3CCCC3C)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C29H32N6O5S/c1-19-8-7-13-34(19)18-27(36)30-20-9-6-10-22(14-20)35(41(37)38)29-28(32-25-11-4-5-12-26(25)33-29)31-21-15-23(39-2)17-24(16-21)40-3/h4-6,9-12,14-17,19H,7-8,13,18H2,1-3H3,(H,30,36)(H,31,32)(H,37,38)/p-1
InChIKeyCLWFFOMUAYZSGU-UHFFFAOYSA-M
XLogP4.75
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide
CID 57448518
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
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
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174624344
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline (CID 175269076) is 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN3CCCC3C)c2)S(=O)[O-])cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline?
The InChIKey is CLWFFOMUAYZSGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N6O5S/c1-19-8-7-13-34(19)18-27(36)30-20-9-6-10-22(14-20)35(41(37)38)29-28(32-25-11-4-5-12-26(25)33-29)31-21-15-23(39-2)17-24(16-21)40-3/h4-6,9-12,14-17,19H,7-8,13,18H2,1-3H3,(H,30,36)(H,31,32)(H,37,38)/p-1.
What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline?
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline has a molecular weight of 575.67 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 175269076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).