N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide

C31H44N6O6 — CID 45484569

About N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide

N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide (PubChem CID 45484569) has the molecular formula C31H44N6O6 and a molecular weight of 596.73 g/mol. Its IUPAC name is N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide
• PubChem CID: 45484569
• Molecular Formula: C31H44N6O6
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.33
• IUPAC Name: N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide
• SMILES: CN1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)NCC(O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1
• InChI: InChI=1S/C31H44N6O6/c1-31(2,33-18-25(39)23-10-11-24(38)29-30(23)43-20-28(42)35-29)17-21-6-8-22(9-7-21)34-26(40)5-4-12-32-27(41)19-37-15-13-36(3)14-16-37/h6-11,25,33,38-39H,4-5,12-20H2,1-3H3,(H,32,41)(H,34,40)(H,35,42)
• InChIKey: HTVRMSIYWXZESL-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 155.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide?

The IUPAC name of N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide (CID 45484569) is N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide.

What is the SMILES notation for N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide?

The canonical SMILES for N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide is CN1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)NCC(O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1.

What is the InChIKey of N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide?

The InChIKey is HTVRMSIYWXZESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O6/c1-31(2,33-18-25(39)23-10-11-24(38)29-30(23)43-20-28(42)35-29)17-21-6-8-22(9-7-21)34-26(40)5-4-12-32-27(41)19-37-15-13-36(3)14-16-37/h6-11,25,33,38-39H,4-5,12-20H2,1-3H3,(H,32,41)(H,34,40)(H,35,42).

What are the key properties of N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide?

N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide has a molecular weight of 596.73 g/mol, XLogP of 1.45, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 45484569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).