3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid

C37H47N3O6 — CID 91193217

About 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 91193217) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 91193217
• Molecular Formula: C37H47N3O6
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.35
• IUPAC Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCN4CCC(c5ccccc5)C4)cc3)cc21
• InChI: InChI=1S/C37H47N3O6/c1-43-21-5-16-39-20-23-45-35-13-8-28(24-34(35)39)27-46-36-26-40(37(41)42)18-15-33(36)30-9-11-32(12-10-30)44-22-19-38-17-14-31(25-38)29-6-3-2-4-7-29/h2-4,6-13,24,31,33,36H,5,14-23,25-27H2,1H3,(H,41,42)
• InChIKey: AHHGEKKIQBCAPT-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 83.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid (CID 91193217) is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCN4CCC(c5ccccc5)C4)cc3)cc21.

What is the InChIKey of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid?

The InChIKey is AHHGEKKIQBCAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O6/c1-43-21-5-16-39-20-23-45-35-13-8-28(24-34(35)39)27-46-36-26-40(37(41)42)18-15-33(36)30-9-11-32(12-10-30)44-22-19-38-17-14-31(25-38)29-6-3-2-4-7-29/h2-4,6-13,24,31,33,36H,5,14-23,25-27H2,1H3,(H,41,42).

What are the key properties of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid?

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 629.80 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91193217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).