6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C34H41N3O7S — CID 11422288

About 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 11422288) has the molecular formula C34H41N3O7S and a molecular weight of 635.78 g/mol. Its IUPAC name is 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
• PubChem CID: 11422288
• Molecular Formula: C34H41N3O7S
• Molecular Weight: 635.78 g/mol
• Exact Mass: 635.27
• IUPAC Name: 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
• SMILES: COCCCN1C(=O)COc2ccc(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C34H41N3O7S/c1-40-16-5-15-36-30-19-29(13-14-32(30)44-23-34(36)39)45-24-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1
• InChIKey: OKAUHDJQKYCWBT-HHHXNRCGSA-N
• XLogP: 4.54
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.78
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
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 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

The IUPAC name of 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 11422288) is 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

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

The InChIKey is OKAUHDJQKYCWBT-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H41N3O7S/c1-40-16-5-15-36-30-19-29(13-14-32(30)44-23-34(36)39)45-24-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1.

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

6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 635.78 g/mol, XLogP of 4.54, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methylsulfanyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 11422288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).