[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

C36H45N7O4 — CID 11592648

About [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate

[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (PubChem CID 11592648) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
• PubChem CID: 11592648
• Molecular Formula: C36H45N7O4
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.35
• IUPAC Name: [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C36H45N7O4/c1-25-20-26(21-28-23-37-39-33(25)28)22-32(34(44)41-16-10-29(11-17-41)40-14-6-3-7-15-40)47-36(46)42-18-12-30(13-19-42)43-24-31(38-35(43)45)27-8-4-2-5-9-27/h2,4-5,8-9,20-21,23-24,29-30,32H,3,6-7,10-19,22H2,1H3,(H,37,39)(H,38,45)/t32-/m1/s1
• InChIKey: VAFZBFGQABHBKX-JGCGQSQUSA-N
• XLogP: 4.89
• TPSA: 119.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate (CID 11592648) is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.

What is the InChIKey of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?

The InChIKey is VAFZBFGQABHBKX-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-25-20-26(21-28-23-37-39-33(25)28)22-32(34(44)41-16-10-29(11-17-41)40-14-6-3-7-15-40)47-36(46)42-18-12-30(13-19-42)43-24-31(38-35(43)45)27-8-4-2-5-9-27/h2,4-5,8-9,20-21,23-24,29-30,32H,3,6-7,10-19,22H2,1H3,(H,37,39)(H,38,45)/t32-/m1/s1.

What are the key properties of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate?

[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate has a molecular weight of 639.80 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11592648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).