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

C37H38N4O6 — CID 6702937

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

N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6702937) has the molecular formula C37H38N4O6 and a molecular weight of 634.73 g/mol. Its IUPAC name is N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 6702937
• Molecular Formula: C37H38N4O6
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.28
• IUPAC Name: N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: CN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O1)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C37H38N4O6/c1-41(22-34(44)28-5-4-6-29(43)17-28)21-30-18-35(26-13-11-25(23-42)12-14-26)47-37(46-30)27-15-9-24(10-16-27)19-39-36(45)33-20-38-31-7-2-3-8-32(31)40-33/h2-17,20,30,34-35,37,42-44H,18-19,21-23H2,1H3,(H,39,45)/t30-,34-,35+,37+/m1/s1
• InChIKey: IHUWNDRIBSUMJZ-QKQARQFZSA-N
• XLogP: 4.97
• TPSA: 137.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6702937) is N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is CN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O1)C[C@@H](O)c1cccc(O)c1.

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

The InChIKey is IHUWNDRIBSUMJZ-QKQARQFZSA-N. The full InChI is InChI=1S/C37H38N4O6/c1-41(22-34(44)28-5-4-6-29(43)17-28)21-30-18-35(26-13-11-25(23-42)12-14-26)47-37(46-30)27-15-9-24(10-16-27)19-39-36(45)33-20-38-31-7-2-3-8-32(31)40-33/h2-17,20,30,34-35,37,42-44H,18-19,21-23H2,1H3,(H,39,45)/t30-,34-,35+,37+/m1/s1.

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

N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 634.73 g/mol, XLogP of 4.97, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6702937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).