2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C37H33N3O7S — CID 4654874

About 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 4654874) has the molecular formula C37H33N3O7S and a molecular weight of 663.75 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 4654874
• Molecular Formula: C37H33N3O7S
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.20
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H33N3O7S/c41-22-24-8-10-25(11-9-24)33-21-31(23-48-34-32(35(42)43)7-4-20-38-34)46-36(47-33)26-12-14-27(15-13-26)39-37(44)40-28-16-18-30(19-17-28)45-29-5-2-1-3-6-29/h1-20,31,33,36,41H,21-23H2,(H,42,43)(H2,39,40,44)
• InChIKey: IHCIBYJRLCBKMN-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 139.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 4654874) is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is IHCIBYJRLCBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O7S/c41-22-24-8-10-25(11-9-24)33-21-31(23-48-34-32(35(42)43)7-4-20-38-34)46-36(47-33)26-12-14-27(15-13-26)39-37(44)40-28-16-18-30(19-17-28)45-29-5-2-1-3-6-29/h1-20,31,33,36,41H,21-23H2,(H,42,43)(H2,39,40,44).

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

2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 663.75 g/mol, XLogP of 8.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 4654874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).