2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C33H28N4O6S — CID 6701705

About 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701705) has the molecular formula C33H28N4O6S and a molecular weight of 608.68 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6701705
• Molecular Formula: C33H28N4O6S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.17
• IUPAC Name: 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C33H28N4O6S/c38-18-20-10-12-21(13-11-20)29-16-24(19-44-31-25(32(40)41)7-4-14-34-31)42-33(43-29)22-5-3-6-23(15-22)36-30(39)28-17-35-26-8-1-2-9-27(26)37-28/h1-15,17,24,29,33,38H,16,18-19H2,(H,36,39)(H,40,41)/t24-,29+,33+/m1/s1
• InChIKey: IHCHOWFBJYLLJB-TULZKRFDSA-N
• XLogP: 5.81
• TPSA: 143.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701705) is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1)c1cnc2ccccc2n1.

What is the InChIKey of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is IHCHOWFBJYLLJB-TULZKRFDSA-N. The full InChI is InChI=1S/C33H28N4O6S/c38-18-20-10-12-21(13-11-20)29-16-24(19-44-31-25(32(40)41)7-4-14-34-31)42-33(43-29)22-5-3-6-23(15-22)36-30(39)28-17-35-26-8-1-2-9-27(26)37-28/h1-15,17,24,29,33,38H,16,18-19H2,(H,36,39)(H,40,41)/t24-,29+,33+/m1/s1.

What are the key properties of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 608.68 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).