2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline

C30H33N6O5S- — CID 174624332

IUPAC2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CCN3CCCCC3)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C30H34N6O5S/c1-40-24-18-22(19-25(20-24)41-2)32-29-30(34-27-12-5-4-11-26(27)33-29)36(42(38)39)23-10-8-9-21(17-23)31-28(37)13-16-35-14-6-3-7-15-35/h4-5,8-12,17-20H,3,6-7,13-16H2,1-2H3,(H,31,37)(H,32,33)(H,38,39)/p-1
InChIKeyQASABCSGPHJBLK-UHFFFAOYSA-M
MW589.70 g/mol
LogP5.14
Rot. Bonds11

About 2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline (PubChem CID 174624332) has the molecular formula C30H33N6O5S- and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
PubChem CID174624332
Molecular FormulaC30H33N6O5S-
Molecular Weight589.70 g/mol
Exact Mass589.22
IUPAC Name2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CCN3CCCCC3)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C30H34N6O5S/c1-40-24-18-22(19-25(20-24)41-2)32-29-30(34-27-12-5-4-11-26(27)33-29)36(42(38)39)23-10-8-9-21(17-23)31-28(37)13-16-35-14-6-3-7-15-35/h4-5,8-12,17-20H,3,6-7,13-16H2,1-2H3,(H,31,37)(H,32,33)(H,38,39)/p-1
InChIKeyQASABCSGPHJBLK-UHFFFAOYSA-M
XLogP5.14
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.14
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-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
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-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
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
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-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline (CID 174624332) is 2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CCN3CCCCC3)c2)S(=O)[O-])cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline?
The InChIKey is QASABCSGPHJBLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N6O5S/c1-40-24-18-22(19-25(20-24)41-2)32-29-30(34-27-12-5-4-11-26(27)33-29)36(42(38)39)23-10-8-9-21(17-23)31-28(37)13-16-35-14-6-3-7-15-35/h4-5,8-12,17-20H,3,6-7,13-16H2,1-2H3,(H,31,37)(H,32,33)(H,38,39)/p-1.
What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline?
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline has a molecular weight of 589.70 g/mol, XLogP of 5.14, 11 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-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 174624332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).