2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate

C35H43N3O7 — CID 11227351

About 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate

2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate (PubChem CID 11227351) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate
• PubChem CID: 11227351
• Molecular Formula: C35H43N3O7
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.31
• IUPAC Name: 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate
• SMILES: COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCOC(C)=O)CCC3)cc1
• InChI: InChI=1S/C35H43N3O7/c1-26(39)43-20-17-37-16-5-8-27-10-13-32(21-33(27)37)45-25-30-22-36-23-35(40)38(30)29-11-14-31(15-12-29)44-19-6-18-42-24-28-7-3-4-9-34(28)41-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3/t30-/m1/s1
• InChIKey: QTZPBDZFGJCOEY-SSEXGKCCSA-N
• XLogP: 4.38
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	4.38
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 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate?

The IUPAC name of 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate (CID 11227351) is 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate.

What is the SMILES notation for 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate?

The canonical SMILES for 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCOC(C)=O)CCC3)cc1.

What is the InChIKey of 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate?

The InChIKey is QTZPBDZFGJCOEY-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-26(39)43-20-17-37-16-5-8-27-10-13-32(21-33(27)37)45-25-30-22-36-23-35(40)38(30)29-11-14-31(15-12-29)44-19-6-18-42-24-28-7-3-4-9-34(28)41-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3/t30-/m1/s1.

What are the key properties of 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate?

2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate has a molecular weight of 617.74 g/mol, XLogP of 4.38, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazin-2-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate is sourced from PubChem (CID 11227351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).