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

C33H36ClN7O4 — CID 70683493

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

[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 70683493) has the molecular formula C33H36ClN7O4 and a molecular weight of 630.15 g/mol. Its IUPAC name is [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-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-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 70683493
• Molecular Formula: C33H36ClN7O4
• Molecular Weight: 630.15 g/mol
• Exact Mass: 629.25
• IUPAC Name: [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
• InChI: InChI=1S/C33H36ClN7O4/c1-20-14-21(15-24-19-35-38-30(20)24)16-28(27-17-23(18-29(34)36-27)31(42)39(2)3)45-33(44)40-11-9-25(10-12-40)41-13-8-22-6-4-5-7-26(22)37-32(41)43/h4-7,14-15,17-19,25,28H,8-13,16H2,1-3H3,(H,35,38)(H,37,43)
• InChIKey: UMAYEVGLHKTJKU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.15
LogP ≤ 5	5.60
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-4,5-dihydro-1H-1,3-benzodiazepin-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-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 70683493) is [1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-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-4,5-dihydro-1H-1,3-benzodiazepin-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-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=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-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is UMAYEVGLHKTJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O4/c1-20-14-21(15-24-19-35-38-30(20)24)16-28(27-17-23(18-29(34)36-27)31(42)39(2)3)45-33(44)40-11-9-25(10-12-40)41-13-8-22-6-4-5-7-26(22)37-32(41)43/h4-7,14-15,17-19,25,28H,8-13,16H2,1-3H3,(H,35,38)(H,37,43).

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

[1-[6-chloro-4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 630.15 g/mol, XLogP of 5.60, 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-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70683493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).