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

C43H58N4O4 — CID 6698299

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

N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6698299) has the molecular formula C43H58N4O4 and a molecular weight of 694.96 g/mol. Its IUPAC name is N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 6698299
• Molecular Formula: C43H58N4O4
• Molecular Weight: 694.96 g/mol
• Exact Mass: 694.45
• IUPAC Name: N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1
• InChI: InChI=1S/C43H58N4O4/c1-3-5-7-9-11-15-26-47(27-16-12-10-8-6-4-2)31-37-29-41(34-24-22-33(32-48)23-25-34)51-43(50-37)35-18-17-19-36(28-35)45-42(49)40-30-44-38-20-13-14-21-39(38)46-40/h13-14,17-25,28,30,37,41,43,48H,3-12,15-16,26-27,29,31-32H2,1-2H3,(H,45,49)/t37-,41+,43+/m0/s1
• InChIKey: SZKJXKMXAMSWEE-PDUKUSGRSA-N
• XLogP: 9.94
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.96
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6698299) is N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1.

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

The InChIKey is SZKJXKMXAMSWEE-PDUKUSGRSA-N. The full InChI is InChI=1S/C43H58N4O4/c1-3-5-7-9-11-15-26-47(27-16-12-10-8-6-4-2)31-37-29-41(34-24-22-33(32-48)23-25-34)51-43(50-37)35-18-17-19-36(28-35)45-42(49)40-30-44-38-20-13-14-21-39(38)46-40/h13-14,17-25,28,30,37,41,43,48H,3-12,15-16,26-27,29,31-32H2,1-2H3,(H,45,49)/t37-,41+,43+/m0/s1.

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

N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 694.96 g/mol, XLogP of 9.94, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6698299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).