2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline

C29H29N5O6S — CID 175375131

IUPAC2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CCC(=O)C3CC3)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C29H29N5O6S/c1-39-22-15-20(16-23(17-22)40-2)31-28-29(33-25-9-4-3-8-24(25)32-28)34(41(37)38)21-7-5-6-19(14-21)30-27(36)13-12-26(35)18-10-11-18/h3-9,14-18H,10-13H2,1-2H3,(H,30,36)(H,31,32)(H,37,38)
InChIKeyPKGKCNTZVCIJRP-UHFFFAOYSA-N
MW575.65 g/mol
LogP5.36
Rot. Bonds12

About 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline

2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline (PubChem CID 175375131) has the molecular formula C29H29N5O6S and a molecular weight of 575.65 g/mol. Its IUPAC name is 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline.

Molecular Properties

Compound Name2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
PubChem CID175375131
Molecular FormulaC29H29N5O6S
Molecular Weight575.65 g/mol
Exact Mass575.18
IUPAC Name2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CCC(=O)C3CC3)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C29H29N5O6S/c1-39-22-15-20(16-23(17-22)40-2)31-28-29(33-25-9-4-3-8-24(25)32-28)34(41(37)38)21-7-5-6-19(14-21)30-27(36)13-12-26(35)18-10-11-18/h3-9,14-18H,10-13H2,1-2H3,(H,30,36)(H,31,32)(H,37,38)
InChIKeyPKGKCNTZVCIJRP-UHFFFAOYSA-N
XLogP5.36
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
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-(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-(3,5-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
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-4-oxopentanamide
CID 58274510
2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
CID 174679089

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The IUPAC name of 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline (CID 175375131) is 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline.
What is the SMILES notation for 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The canonical SMILES for 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CCC(=O)C3CC3)c2)S(=O)O)cc(OC)c1.
What is the InChIKey of 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The InChIKey is PKGKCNTZVCIJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6S/c1-39-22-15-20(16-23(17-22)40-2)31-28-29(33-25-9-4-3-8-24(25)32-28)34(41(37)38)21-7-5-6-19(14-21)30-27(36)13-12-26(35)18-10-11-18/h3-9,14-18H,10-13H2,1-2H3,(H,30,36)(H,31,32)(H,37,38).
What are the key properties of 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline has a molecular weight of 575.65 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline is sourced from PubChem (CID 175375131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).