N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide

C39H40N6O6 — CID 6686494

About N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide

N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6686494) has the molecular formula C39H40N6O6 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 6686494
• Molecular Formula: C39H40N6O6
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.30
• IUPAC Name: N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: C[C@H]1[C@@H](CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)O[C@@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C39H40N6O6/c1-26-36(24-43-18-20-44(21-19-43)31-14-16-32(17-15-31)45(48)49)50-39(51-37(26)29-10-8-28(25-46)9-11-29)30-12-6-27(7-13-30)22-41-38(47)35-23-40-33-4-2-3-5-34(33)42-35/h2-17,23,26,36-37,39,46H,18-22,24-25H2,1H3,(H,41,47)/t26-,36+,37+,39+/m0/s1
• InChIKey: XTUPMGUOXDXTRV-RVUXUFOTSA-N
• XLogP: 5.57
• TPSA: 143.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6686494) is N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is C[C@H]1[C@@H](CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)O[C@@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1.

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

The InChIKey is XTUPMGUOXDXTRV-RVUXUFOTSA-N. The full InChI is InChI=1S/C39H40N6O6/c1-26-36(24-43-18-20-44(21-19-43)31-14-16-32(17-15-31)45(48)49)50-39(51-37(26)29-10-8-28(25-46)9-11-29)30-12-6-27(7-13-30)22-41-38(47)35-23-40-33-4-2-3-5-34(33)42-35/h2-17,23,26,36-37,39,46H,18-22,24-25H2,1H3,(H,41,47)/t26-,36+,37+,39+/m0/s1.

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

N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 688.79 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6686494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).