[2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate

C33H35N3O6 — CID 66899433

About [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate

[2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate (PubChem CID 66899433) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate
• PubChem CID: 66899433
• Molecular Formula: C33H35N3O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.25
• IUPAC Name: [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate
• SMILES: CCC(C)C(C(=O)Nc1cccc2c1CC(C)(OC(=O)O)C2)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
• InChI: InChI=1S/C33H35N3O6/c1-4-21(2)29(30(38)34-27-12-8-11-25-17-33(3,18-26(25)27)42-32(39)40)23-15-13-22(14-16-23)19-36-28(37)20-41-31(35-36)24-9-6-5-7-10-24/h5-16,21,29H,4,17-20H2,1-3H3,(H,34,38)(H,39,40)
• InChIKey: FDEAZASTIURYIK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate?

The IUPAC name of [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate (CID 66899433) is [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate.

What is the SMILES notation for [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate?

The canonical SMILES for [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate is CCC(C)C(C(=O)Nc1cccc2c1CC(C)(OC(=O)O)C2)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1.

What is the InChIKey of [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate?

The InChIKey is FDEAZASTIURYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-4-21(2)29(30(38)34-27-12-8-11-25-17-33(3,18-26(25)27)42-32(39)40)23-15-13-22(14-16-23)19-36-28(37)20-41-31(35-36)24-9-6-5-7-10-24/h5-16,21,29H,4,17-20H2,1-3H3,(H,34,38)(H,39,40).

What are the key properties of [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate?

[2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate has a molecular weight of 569.66 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate is sourced from PubChem (CID 66899433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).