tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C41H54N2O8 — CID 69486566

About tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 69486566) has the molecular formula C41H54N2O8 and a molecular weight of 702.89 g/mol. Its IUPAC name is tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 69486566
• Molecular Formula: C41H54N2O8
• Molecular Weight: 702.89 g/mol
• Exact Mass: 702.39
• IUPAC Name: tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)CN1CCCc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C41H54N2O8/c1-6-48-39(44)27-42-21-9-12-32-15-14-30(25-36(32)42)28-50-38-26-43(40(45)51-41(2,3)4)22-20-35(38)31-16-18-34(19-17-31)49-24-10-23-47-29-33-11-7-8-13-37(33)46-5/h7-8,11,13-19,25,35,38H,6,9-10,12,20-24,26-29H2,1-5H3
• InChIKey: WJYLXHOSTDROPM-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 96.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.89
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
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 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 69486566) is tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is CCOC(=O)CN1CCCc2ccc(COC3CN(C(=O)OC(C)(C)C)CCC3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

What is the InChIKey of tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is WJYLXHOSTDROPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O8/c1-6-48-39(44)27-42-21-9-12-32-15-14-30(25-36(32)42)28-50-38-26-43(40(45)51-41(2,3)4)22-20-35(38)31-16-18-34(19-17-31)49-24-10-23-47-29-33-11-7-8-13-37(33)46-5/h7-8,11,13-19,25,35,38H,6,9-10,12,20-24,26-29H2,1-5H3.

What are the key properties of tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 702.89 g/mol, XLogP of 7.31, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 69486566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).