4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid

C26H28N4O6 — CID 123423770

About 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid

4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid (PubChem CID 123423770) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid
• PubChem CID: 123423770
• Molecular Formula: C26H28N4O6
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.20
• IUPAC Name: 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid
• SMILES: COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC1CCN(C(=O)O)CC1)CO2
• InChI: InChI=1S/C26H28N4O6/c1-34-21-3-5-23-17(11-21)10-18(15-35-23)25(31)29-22-4-2-16(19-13-27-28-14-19)12-24(22)36-20-6-8-30(9-7-20)26(32)33/h2-5,11-14,18,20H,6-10,15H2,1H3,(H,27,28)(H,29,31)(H,32,33)
• InChIKey: MAENBJYRMAEIPV-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 126.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid (CID 123423770) is 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC1CCN(C(=O)O)CC1)CO2.

What is the InChIKey of 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid?

The InChIKey is MAENBJYRMAEIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-34-21-3-5-23-17(11-21)10-18(15-35-23)25(31)29-22-4-2-16(19-13-27-28-14-19)12-24(22)36-20-6-8-30(9-7-20)26(32)33/h2-5,11-14,18,20H,6-10,15H2,1H3,(H,27,28)(H,29,31)(H,32,33).

What are the key properties of 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid?

4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid has a molecular weight of 492.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 123423770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).