tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate

C37H44N2O8 — CID 57057396

About tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate

tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate (PubChem CID 57057396) has the molecular formula C37H44N2O8 and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate
• PubChem CID: 57057396
• Molecular Formula: C37H44N2O8
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.31
• IUPAC Name: tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(OC(=O)OC(C)(C)C)CC2OCc2ccc3ccc(=O)[nH]c3c2)cc1
• InChI: InChI=1S/C37H44N2O8/c1-37(2,3)46-36(41)47-39-19-18-31(34(23-39)45-24-26-10-11-28-14-17-35(40)38-32(28)22-26)27-12-15-30(16-13-27)44-21-7-20-43-25-29-8-5-6-9-33(29)42-4/h5-6,8-17,22,31,34H,7,18-21,23-25H2,1-4H3,(H,38,40)
• InChIKey: HJQGKUCYZBWWTF-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 108.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	6.76
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 tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate?

The IUPAC name of tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate (CID 57057396) is tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate.

What is the SMILES notation for tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate?

The canonical SMILES for tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate is COc1ccccc1COCCCOc1ccc(C2CCN(OC(=O)OC(C)(C)C)CC2OCc2ccc3ccc(=O)[nH]c3c2)cc1.

What is the InChIKey of tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate?

The InChIKey is HJQGKUCYZBWWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O8/c1-37(2,3)46-36(41)47-39-19-18-31(34(23-39)45-24-26-10-11-28-14-17-35(40)38-32(28)22-26)27-12-15-30(16-13-27)44-21-7-20-43-25-29-8-5-6-9-33(29)42-4/h5-6,8-17,22,31,34H,7,18-21,23-25H2,1-4H3,(H,38,40).

What are the key properties of tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate?

tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate has a molecular weight of 644.77 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2-oxo-1H-quinolin-7-yl)methoxy]piperidin-1-yl] carbonate is sourced from PubChem (CID 57057396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).