N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide

C37H38N4O4 — CID 6695243

About N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide

N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6695243) has the molecular formula C37H38N4O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 6695243
• Molecular Formula: C37H38N4O4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.29
• IUPAC Name: N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: C[C@@H](c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O1
• InChI: InChI=1S/C37H38N4O4/c1-25(28-8-4-3-5-9-28)41(2)23-31-20-35(29-16-14-27(24-42)15-17-29)45-37(44-31)30-18-12-26(13-19-30)21-39-36(43)34-22-38-32-10-6-7-11-33(32)40-34/h3-19,22,25,31,35,37,42H,20-21,23-24H2,1-2H3,(H,39,43)/t25-,31-,35+,37+/m0/s1
• InChIKey: JGBSGEPYISNNAP-CJFGRDKKSA-N
• XLogP: 6.29
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6695243) is N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is C[C@@H](c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O1.

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

The InChIKey is JGBSGEPYISNNAP-CJFGRDKKSA-N. The full InChI is InChI=1S/C37H38N4O4/c1-25(28-8-4-3-5-9-28)41(2)23-31-20-35(29-16-14-27(24-42)15-17-29)45-37(44-31)30-18-12-26(13-19-30)21-39-36(43)34-22-38-32-10-6-7-11-33(32)40-34/h3-19,22,25,31,35,37,42H,20-21,23-24H2,1-2H3,(H,39,43)/t25-,31-,35+,37+/m0/s1.

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

N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6695243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).