6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one

C29H36N4O4 — CID 3665522

About 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one

6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one (PubChem CID 3665522) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
• PubChem CID: 3665522
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
• SMILES: CCC(C)(C)c1ccc2c(c1)N(CCCC(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)C(=O)CO2
• InChI: InChI=1S/C29H36N4O4/c1-4-29(2,3)20-11-12-25-24(18-20)32(27(35)19-37-25)15-7-10-26(34)31-16-13-21(14-17-31)33-23-9-6-5-8-22(23)30-28(33)36/h5-6,8-9,11-12,18,21H,4,7,10,13-17,19H2,1-3H3,(H,30,36)
• InChIKey: XWRBCXYWMGAKDU-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 87.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one?

The IUPAC name of 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one (CID 3665522) is 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one?

The canonical SMILES for 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one is CCC(C)(C)c1ccc2c(c1)N(CCCC(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)C(=O)CO2.

What is the InChIKey of 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one?

The InChIKey is XWRBCXYWMGAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-29(2,3)20-11-12-25-24(18-20)32(27(35)19-37-25)15-7-10-26(34)31-16-13-21(14-17-31)33-23-9-6-5-8-22(23)30-28(33)36/h5-6,8-9,11-12,18,21H,4,7,10,13-17,19H2,1-3H3,(H,30,36).

What are the key properties of 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one?

6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one has a molecular weight of 504.63 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylbutan-2-yl)-4-[4-oxo-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3665522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).