[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C33H33ClN6O4 — CID 70685595

About [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 70685595) has the molecular formula C33H33ClN6O4 and a molecular weight of 613.12 g/mol. Its IUPAC name is [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 70685595
• Molecular Formula: C33H33ClN6O4
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.23
• IUPAC Name: [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
• InChI: InChI=1S/C33H33ClN6O4/c1-19-12-20(13-24-18-35-38-30(19)24)14-28(27-16-23(17-29(34)36-27)32(42)39(2)3)44-33(43)40-10-8-21(9-11-40)25-15-22-6-4-5-7-26(22)37-31(25)41/h4-7,12-13,15-18,21,28H,8-11,14H2,1-3H3,(H,35,38)(H,37,41)
• InChIKey: WIMRLWDCZGGABN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 124.28 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	613.12
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 70685595) is [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12.

What is the InChIKey of [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The InChIKey is WIMRLWDCZGGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O4/c1-19-12-20(13-24-18-35-38-30(19)24)14-28(27-16-23(17-29(34)36-27)32(42)39(2)3)44-33(43)40-10-8-21(9-11-40)25-15-22-6-4-5-7-26(22)37-31(25)41/h4-7,12-13,15-18,21,28H,8-11,14H2,1-3H3,(H,35,38)(H,37,41).

What are the key properties of [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 613.12 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70685595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).