[2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C34H33N7O3 — CID 70689756

About [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 70689756) has the molecular formula C34H33N7O3 and a molecular weight of 587.68 g/mol. Its IUPAC name is [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 70689756
• Molecular Formula: C34H33N7O3
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.26
• IUPAC Name: [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(-c3ccncc3)ccn2)cc2cn[nH]c12
• InChI: InChI=1S/C34H33N7O3/c1-22-16-23(17-27-20-37-39-32(22)27)18-31(30-19-25(8-13-36-30)24-6-11-35-12-7-24)44-34(43)40-14-9-28(10-15-40)41-21-26-4-2-3-5-29(26)38-33(41)42/h2-8,11-13,16-17,19-20,28,31H,9-10,14-15,18,21H2,1H3,(H,37,39)(H,38,42)
• InChIKey: CSXMXFZBUVVXPK-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 70689756) is [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(-c3ccncc3)ccn2)cc2cn[nH]c12.

What is the InChIKey of [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The InChIKey is CSXMXFZBUVVXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O3/c1-22-16-23(17-27-20-37-39-32(22)27)18-31(30-19-25(8-13-36-30)24-6-11-35-12-7-24)44-34(43)40-14-9-28(10-15-40)41-21-26-4-2-3-5-29(26)38-33(41)42/h2-8,11-13,16-17,19-20,28,31H,9-10,14-15,18,21H2,1H3,(H,37,39)(H,38,42).

What are the key properties of [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

[2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 587.68 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70689756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).