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

C29H29ClN6O3 — CID 70685566

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

[2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 70685566) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is [2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 70685566
• Molecular Formula: C29H29ClN6O3
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.20
• IUPAC Name: [2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(Cl)[nH]nc12
• InChI: InChI=1S/C29H29ClN6O3/c1-18-14-19(15-22-26(18)33-34-27(22)30)16-25(24-8-4-5-11-31-24)39-29(38)35-12-9-21(10-13-35)36-17-20-6-2-3-7-23(20)32-28(36)37/h2-8,11,14-15,21,25H,9-10,12-13,16-17H2,1H3,(H,32,37)(H,33,34)
• InChIKey: GIEQELJZQRZHLA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 70685566) is [2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

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

The canonical SMILES for [2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(Cl)[nH]nc12.

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

The InChIKey is GIEQELJZQRZHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-18-14-19(15-22-26(18)33-34-27(22)30)16-25(24-8-4-5-11-31-24)39-29(38)35-12-9-21(10-13-35)36-17-20-6-2-3-7-23(20)32-28(36)37/h2-8,11,14-15,21,25H,9-10,12-13,16-17H2,1H3,(H,32,37)(H,33,34).

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

[2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 545.04 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70685566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).