2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C32H35N3O9 — CID 11962165

About 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 11962165) has the molecular formula C32H35N3O9 and a molecular weight of 605.64 g/mol. Its IUPAC name is 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
• PubChem CID: 11962165
• Molecular Formula: C32H35N3O9
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.24
• IUPAC Name: 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
• SMILES: COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
• InChI: InChI=1S/C32H35N3O9/c1-40-28-6-3-2-5-22(28)19-41-13-4-14-42-25-9-7-23(8-10-25)35-24(16-33-17-30(35)36)20-43-26-11-12-29-27(15-26)34(18-32(38)39)31(37)21-44-29/h2-3,5-12,15,24,33H,4,13-14,16-21H2,1H3,(H,38,39)/t24-/m1/s1
• InChIKey: XTVVJSSQHZOGSY-XMMPIXPASA-N
• XLogP: 2.87
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?

The IUPAC name of 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 11962165) is 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

What is the SMILES notation for 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?

The canonical SMILES for 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1.

What is the InChIKey of 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?

The InChIKey is XTVVJSSQHZOGSY-XMMPIXPASA-N. The full InChI is InChI=1S/C32H35N3O9/c1-40-28-6-3-2-5-22(28)19-41-13-4-14-42-25-9-7-23(8-10-25)35-24(16-33-17-30(35)36)20-43-26-11-12-29-27(15-26)34(18-32(38)39)31(37)21-44-29/h2-3,5-12,15,24,33H,4,13-14,16-21H2,1H3,(H,38,39)/t24-/m1/s1.

What are the key properties of 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?

2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 605.64 g/mol, XLogP of 2.87, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 11962165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).