[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C70H87N11O13 — CID 159190966

About [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 159190966) has the molecular formula C70H87N11O13 and a molecular weight of 1290.53 g/mol. Its IUPAC name is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 159190966
• Molecular Formula: C70H87N11O13
• Molecular Weight: 1290.53 g/mol
• Exact Mass: 1289.65
• IUPAC Name: [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12.Cc1cc(CC(OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C35H44N6O6.C35H43N5O7/c1-22-19-23(20-29-31(22)37-34(44)46-29)21-30(32(42)39-15-9-25(10-16-39)24-7-13-38(2)14-8-24)47-35(45)40-17-11-26(12-18-40)41-28-6-4-3-5-27(28)36-33(41)43;1-22-19-23(20-28-30(22)37-32(42)45-28)21-29(31(41)39-15-9-25(10-16-39)24-7-13-38(2)14-8-24)46-34(44)40-17-11-35(12-18-40)26-5-3-4-6-27(26)36-33(43)47-35/h3-6,19-20,24-26,30H,7-18,21H2,1-2H3,(H,36,43)(H,37,44);3-6,19-20,24-25,29H,7-18,21H2,1-2H3,(H,36,43)(H,37,42)
• InChIKey: KOBSPYCZONBBNX-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 274.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.53
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 159190966) is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is Cc1cc(CC(OC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12.Cc1cc(CC(OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12.

What is the InChIKey of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is KOBSPYCZONBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O6.C35H43N5O7/c1-22-19-23(20-29-31(22)37-34(44)46-29)21-30(32(42)39-15-9-25(10-16-39)24-7-13-38(2)14-8-24)47-35(45)40-17-11-26(12-18-40)41-28-6-4-3-5-27(28)36-33(41)43;1-22-19-23(20-28-30(22)37-32(42)45-28)21-29(31(41)39-15-9-25(10-16-39)24-7-13-38(2)14-8-24)46-34(44)40-17-11-35(12-18-40)26-5-3-4-6-27(26)36-33(43)47-35/h3-6,19-20,24-26,30H,7-18,21H2,1-2H3,(H,36,43)(H,37,44);3-6,19-20,24-25,29H,7-18,21H2,1-2H3,(H,36,43)(H,37,42).

What are the key properties of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 1290.53 g/mol, XLogP of 8.65, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 159190966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).