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

C36H35N3O5S — CID 6693220

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

N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6693220) has the molecular formula C36H35N3O5S and a molecular weight of 621.76 g/mol. Its IUPAC name is N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 6693220
• Molecular Formula: C36H35N3O5S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.23
• IUPAC Name: N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](CSCCO)C[C@H](c4ccc(CO)cc4)O3)c2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C36H35N3O5S/c40-15-16-45-23-30-19-34(26-13-11-24(22-41)12-14-26)44-36(43-30)29-8-4-7-28(18-29)27-6-3-5-25(17-27)20-38-35(42)33-21-37-31-9-1-2-10-32(31)39-33/h1-14,17-18,21,30,34,36,40-41H,15-16,19-20,22-23H2,(H,38,42)/t30-,34+,36+/m0/s1
• InChIKey: BCNDSRWTDWBXDB-LOZBNSEJSA-N
• XLogP: 5.99
• TPSA: 113.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6693220) is N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](CSCCO)C[C@H](c4ccc(CO)cc4)O3)c2)c1)c1cnc2ccccc2n1.

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

The InChIKey is BCNDSRWTDWBXDB-LOZBNSEJSA-N. The full InChI is InChI=1S/C36H35N3O5S/c40-15-16-45-23-30-19-34(26-13-11-24(22-41)12-14-26)44-36(43-30)29-8-4-7-28(18-29)27-6-3-5-25(17-27)20-38-35(42)33-21-37-31-9-1-2-10-32(31)39-33/h1-14,17-18,21,30,34,36,40-41H,15-16,19-20,22-23H2,(H,38,42)/t30-,34+,36+/m0/s1.

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

N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 621.76 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6693220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).