3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

C35H44N2O9 — CID 90948563

About 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 90948563) has the molecular formula C35H44N2O9 and a molecular weight of 636.74 g/mol. Its IUPAC name is 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 90948563
• Molecular Formula: C35H44N2O9
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.30
• IUPAC Name: 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCCOc2ccccc2CCC(=O)NCO)cc1
• InChI: InChI=1S/C35H44N2O9/c1-42-31-9-4-3-8-28(31)24-43-19-6-20-44-29-14-11-26(12-15-29)30-17-18-37(35(40)41)23-33(30)46-22-21-45-32-10-5-2-7-27(32)13-16-34(39)36-25-38/h2-5,7-12,14-15,30,33,38H,6,13,16-25H2,1H3,(H,36,39)(H,40,41)
• InChIKey: CQZTZFZNNYEHGV-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 90948563) is 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCCOc2ccccc2CCC(=O)NCO)cc1.

What is the InChIKey of 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The InChIKey is CQZTZFZNNYEHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O9/c1-42-31-9-4-3-8-28(31)24-43-19-6-20-44-29-14-11-26(12-15-29)30-17-18-37(35(40)41)23-33(30)46-22-21-45-32-10-5-2-7-27(32)13-16-34(39)36-25-38/h2-5,7-12,14-15,30,33,38H,6,13,16-25H2,1H3,(H,36,39)(H,40,41).

What are the key properties of 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 636.74 g/mol, XLogP of 4.61, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90948563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).