N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide

C30H37N7O3 — CID 145495771

About N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide

N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide (PubChem CID 145495771) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide.

Molecular Properties

• Compound Name: N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide
• PubChem CID: 145495771
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NC2=CC(NC(=O)CN(C)C3CCN(C)C3)=CCC2)cc(OC)c1
• InChI: InChI=1S/C30H37N7O3/c1-36-13-12-23(18-36)37(2)19-28(38)31-20-8-7-9-21(14-20)32-29-30(35-27-11-6-5-10-26(27)34-29)33-22-15-24(39-3)17-25(16-22)40-4/h5-6,8,10-11,14-17,23H,7,9,12-13,18-19H2,1-4H3,(H,31,38)(H,32,34)(H,33,35)
• InChIKey: HLECPBRZTFLLDB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide?

The IUPAC name of N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide (CID 145495771) is N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide.

What is the SMILES notation for N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide?

The canonical SMILES for N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide is COc1cc(Nc2nc3ccccc3nc2NC2=CC(NC(=O)CN(C)C3CCN(C)C3)=CCC2)cc(OC)c1.

What is the InChIKey of N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide?

The InChIKey is HLECPBRZTFLLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-36-13-12-23(18-36)37(2)19-28(38)31-20-8-7-9-21(14-20)32-29-30(35-27-11-6-5-10-26(27)34-29)33-22-15-24(39-3)17-25(16-22)40-4/h5-6,8,10-11,14-17,23H,7,9,12-13,18-19H2,1-4H3,(H,31,38)(H,32,34)(H,33,35).

What are the key properties of N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide?

N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide has a molecular weight of 543.67 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]cyclohexa-1,5-dien-1-yl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide is sourced from PubChem (CID 145495771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).