tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate

C41H54N2O8 — CID 68502972

About tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68502972) has the molecular formula C41H54N2O8 and a molecular weight of 702.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68502972
• Molecular Formula: C41H54N2O8
• Molecular Weight: 702.89 g/mol
• Exact Mass: 702.39
• IUPAC Name: tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)CCc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCCOc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C41H54N2O8/c1-41(2,3)51-40(45)42-23-21-34(31-15-18-33(19-16-31)48-25-8-9-26-49-37-12-7-6-11-36(37)47-5)38(28-42)50-29-30-13-14-32-17-20-39(44)43(35(32)27-30)22-10-24-46-4/h6-7,11-16,18-19,27,34,38H,8-10,17,20-26,28-29H2,1-5H3
• InChIKey: DNPLMIIERRZSQB-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 96.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate (CID 68502972) is tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate is COCCCN1C(=O)CCc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCCOc4ccccc4OC)cc3)cc21.

What is the InChIKey of tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is DNPLMIIERRZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O8/c1-41(2,3)51-40(45)42-23-21-34(31-15-18-33(19-16-31)48-25-8-9-26-49-37-12-7-6-11-36(37)47-5)38(28-42)50-29-30-13-14-32-17-20-39(44)43(35(32)27-30)22-10-24-46-4/h6-7,11-16,18-19,27,34,38H,8-10,17,20-26,28-29H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 702.89 g/mol, XLogP of 7.56, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68502972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).