3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid

C37H46N2O7 — CID 68501944

About 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid

3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68501944) has the molecular formula C37H46N2O7 and a molecular weight of 630.78 g/mol. Its IUPAC name is 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 68501944
• Molecular Formula: C37H46N2O7
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.33
• IUPAC Name: 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COCCCN1C(=O)CCc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCCCOc4ccccc4C)cc3)cc21
• InChI: InChI=1S/C37H46N2O7/c1-27-8-3-4-9-34(27)45-23-6-5-22-44-31-15-12-29(13-16-31)32-18-20-38(37(41)42)25-35(32)46-26-28-10-11-30-14-17-36(40)39(33(30)24-28)19-7-21-43-2/h3-4,8-13,15-16,24,32,35H,5-7,14,17-23,25-26H2,1-2H3,(H,41,42)
• InChIKey: XXWSIKLSKFXQPM-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid (CID 68501944) is 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid is COCCCN1C(=O)CCc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCCCOc4ccccc4C)cc3)cc21.

What is the InChIKey of 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid?

The InChIKey is XXWSIKLSKFXQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O7/c1-27-8-3-4-9-34(27)45-23-6-5-22-44-31-15-12-29(13-16-31)32-18-20-38(37(41)42)25-35(32)46-26-28-10-11-30-14-17-36(40)39(33(30)24-28)19-7-21-43-2/h3-4,8-13,15-16,24,32,35H,5-7,14,17-23,25-26H2,1-2H3,(H,41,42).

What are the key properties of 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid?

3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 630.78 g/mol, XLogP of 6.60, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68501944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).