N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide

C44H44N4O6 — CID 6691918

About N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide

N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6691918) has the molecular formula C44H44N4O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 6691918
• Molecular Formula: C44H44N4O6
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.33
• IUPAC Name: N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: C[C@@H]1[C@H](CN(C)C[C@@H](O)c2cccc(O)c2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C44H44N4O6/c1-28-41(26-48(2)25-40(51)35-9-6-10-36(50)22-35)53-44(54-42(28)32-15-13-29(27-49)14-16-32)33-19-17-31(18-20-33)34-8-5-7-30(21-34)23-46-43(52)39-24-45-37-11-3-4-12-38(37)47-39/h3-22,24,28,40-42,44,49-51H,23,25-27H2,1-2H3,(H,46,52)/t28-,40-,41+,42+,44+/m1/s1
• InChIKey: GWUGPDKMMJVQEW-XEVCJVLXSA-N
• XLogP: 6.88
• TPSA: 137.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6691918) is N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is C[C@@H]1[C@H](CN(C)C[C@@H](O)c2cccc(O)c2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

The InChIKey is GWUGPDKMMJVQEW-XEVCJVLXSA-N. The full InChI is InChI=1S/C44H44N4O6/c1-28-41(26-48(2)25-40(51)35-9-6-10-36(50)22-35)53-44(54-42(28)32-15-13-29(27-49)14-16-32)33-19-17-31(18-20-33)34-8-5-7-30(21-34)23-46-43(52)39-24-45-37-11-3-4-12-38(37)47-39/h3-22,24,28,40-42,44,49-51H,23,25-27H2,1-2H3,(H,46,52)/t28-,40-,41+,42+,44+/m1/s1.

What are the key properties of N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?

N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 724.86 g/mol, XLogP of 6.88, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6691918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).