4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide

C32H41N5O4Si — CID 123165019

About 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide

4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 123165019) has the molecular formula C32H41N5O4Si and a molecular weight of 587.80 g/mol. Its IUPAC name is 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 123165019
• Molecular Formula: C32H41N5O4Si
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.29
• IUPAC Name: 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(-c2cnc3ccc(N(CCCO[Si](C)(C)C(C)(C)C)c4cc(OC)cc(OC)c4)cc3n2)ccn1
• InChI: InChI=1S/C32H41N5O4Si/c1-32(2,3)42(7,8)41-15-9-14-37(24-17-25(39-5)20-26(18-24)40-6)23-10-11-27-28(19-23)36-30(21-35-27)22-12-13-34-29(16-22)31(38)33-4/h10-13,16-21H,9,14-15H2,1-8H3,(H,33,38)
• InChIKey: IARAXDHHMKMVOQ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide (CID 123165019) is 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(-c2cnc3ccc(N(CCCO[Si](C)(C)C(C)(C)C)c4cc(OC)cc(OC)c4)cc3n2)ccn1.

What is the InChIKey of 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is IARAXDHHMKMVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4Si/c1-32(2,3)42(7,8)41-15-9-14-37(24-17-25(39-5)20-26(18-24)40-6)23-10-11-27-28(19-23)36-30(21-35-27)22-12-13-34-29(16-22)31(38)33-4/h10-13,16-21H,9,14-15H2,1-8H3,(H,33,38).

What are the key properties of 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide?

4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 587.80 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 123165019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).