[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H47N7O6 — CID 68609312

About [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68609312) has the molecular formula C36H47N7O6 and a molecular weight of 673.82 g/mol. Its IUPAC name is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68609312
• Molecular Formula: C36H47N7O6
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.36
• IUPAC Name: [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C36H47N7O6/c1-24-21-25(22-30-32(24)38-35(46)48-30)23-31(33(44)41-12-8-27(9-13-41)40-19-17-39(2)18-20-40)49-36(47)42-14-10-28(11-15-42)43-16-7-26-5-3-4-6-29(26)37-34(43)45/h3-6,21-22,27-28,31H,7-20,23H2,1-2H3,(H,37,45)(H,38,46)
• InChIKey: PDLXZGJORSIUOT-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 134.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68609312) is [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(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-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is PDLXZGJORSIUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O6/c1-24-21-25(22-30-32(24)38-35(46)48-30)23-31(33(44)41-12-8-27(9-13-41)40-19-17-39(2)18-20-40)49-36(47)42-14-10-28(11-15-42)43-16-7-26-5-3-4-6-29(26)37-34(43)45/h3-6,21-22,27-28,31H,7-20,23H2,1-2H3,(H,37,45)(H,38,46).

What are the key properties of [3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 673.82 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68609312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).