tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate

C36H42N4O7 — CID 59817689

About tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate

tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate (PubChem CID 59817689) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate
• PubChem CID: 59817689
• Molecular Formula: C36H42N4O7
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.31
• IUPAC Name: tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate
• SMILES: CCN(C(=O)C1CN(C(=O)OC(C)(C)C)CC(=O)N1c1cccc(-c2ccccc2)c1)c1ccc2c(c1)N(CCCOC)C(=O)CO2
• InChI: InChI=1S/C36H42N4O7/c1-6-38(27-16-17-31-29(21-27)39(18-11-19-45-5)33(42)24-46-31)34(43)30-22-37(35(44)47-36(2,3)4)23-32(41)40(30)28-15-10-14-26(20-28)25-12-8-7-9-13-25/h7-10,12-17,20-21,30H,6,11,18-19,22-24H2,1-5H3
• InChIKey: UULFOYOHRWWQPF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 108.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate (CID 59817689) is tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate is CCN(C(=O)C1CN(C(=O)OC(C)(C)C)CC(=O)N1c1cccc(-c2ccccc2)c1)c1ccc2c(c1)N(CCCOC)C(=O)CO2.

What is the InChIKey of tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate?

The InChIKey is UULFOYOHRWWQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-6-38(27-16-17-31-29(21-27)39(18-11-19-45-5)33(42)24-46-31)34(43)30-22-37(35(44)47-36(2,3)4)23-32(41)40(30)28-15-10-14-26(20-28)25-12-8-7-9-13-25/h7-10,12-17,20-21,30H,6,11,18-19,22-24H2,1-5H3.

What are the key properties of tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate?

tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate has a molecular weight of 642.75 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[ethyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-oxo-4-(3-phenylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 59817689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).