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

C34H31N3O5S — CID 6701045

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6701045) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 6701045
• Molecular Formula: C34H31N3O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.20
• IUPAC Name: N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: COc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1
• InChI: InChI=1S/C34H31N3O5S/c1-40-30-11-4-5-12-32(30)43-21-26-18-31(23-15-13-22(20-38)14-16-23)42-34(41-26)24-7-6-8-25(17-24)36-33(39)29-19-35-27-9-2-3-10-28(27)37-29/h2-17,19,26,31,34,38H,18,20-21H2,1H3,(H,36,39)/t26-,31+,34+/m1/s1
• InChIKey: QIWUKMSKSBWNPK-MHCLHUSUSA-N
• XLogP: 6.72
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6701045) is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is COc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1.

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

The InChIKey is QIWUKMSKSBWNPK-MHCLHUSUSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-40-30-11-4-5-12-32(30)43-21-26-18-31(23-15-13-22(20-38)14-16-23)42-34(41-26)24-7-6-8-25(17-24)36-33(39)29-19-35-27-9-2-3-10-28(27)37-29/h2-17,19,26,31,34,38H,18,20-21H2,1H3,(H,36,39)/t26-,31+,34+/m1/s1.

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6701045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).