2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid

C30H30N6O5 — CID 11238250

About 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid

2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid (PubChem CID 11238250) has the molecular formula C30H30N6O5 and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid
• PubChem CID: 11238250
• Molecular Formula: C30H30N6O5
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)O)ccn2)cc2cn[nH]c12
• InChI: InChI=1S/C30H30N6O5/c1-18-12-19(13-22-16-32-34-27(18)22)14-26(25-15-20(28(37)38)6-9-31-25)41-30(40)35-10-7-23(8-11-35)36-17-21-4-2-3-5-24(21)33-29(36)39/h2-6,9,12-13,15-16,23,26H,7-8,10-11,14,17H2,1H3,(H,32,34)(H,33,39)(H,37,38)
• InChIKey: KDCYNZWBCZEYFR-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid (CID 11238250) is 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)O)ccn2)cc2cn[nH]c12.

What is the InChIKey of 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid?

The InChIKey is KDCYNZWBCZEYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5/c1-18-12-19(13-22-16-32-34-27(18)22)14-26(25-15-20(28(37)38)6-9-31-25)41-30(40)35-10-7-23(8-11-35)36-17-21-4-2-3-5-24(21)33-29(36)39/h2-6,9,12-13,15-16,23,26H,7-8,10-11,14,17H2,1H3,(H,32,34)(H,33,39)(H,37,38).

What are the key properties of 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid?

2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid has a molecular weight of 554.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 11238250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).