[2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate

C36H47N5O6 — CID 89363308

About [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate

[2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate (PubChem CID 89363308) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate.

Molecular Properties

• Compound Name: [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate
• PubChem CID: 89363308
• Molecular Formula: C36H47N5O6
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.35
• IUPAC Name: [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate
• SMILES: C=C(O[C@H](Cc1ccc(OC=O)c(C)c1)C(=O)N1CCN(C2CCOCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C36H47N5O6/c1-26-23-28(7-8-33(26)46-25-42)24-34(35(43)40-19-17-39(18-20-40)30-12-21-45-22-13-30)47-27(2)38-14-10-31(11-15-38)41-16-9-29-5-3-4-6-32(29)37-36(41)44/h3-8,23,25,30-31,34H,2,9-22,24H2,1H3,(H,37,44)/t34-/m1/s1
• InChIKey: LYXLBOZZEWALDQ-UUWRZZSWSA-N
• XLogP: 3.81
• TPSA: 103.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate?

The IUPAC name of [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate (CID 89363308) is [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate.

What is the SMILES notation for [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate?

The canonical SMILES for [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate is C=C(O[C@H](Cc1ccc(OC=O)c(C)c1)C(=O)N1CCN(C2CCOCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate?

The InChIKey is LYXLBOZZEWALDQ-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-26-23-28(7-8-33(26)46-25-42)24-34(35(43)40-19-17-39(18-20-40)30-12-21-45-22-13-30)47-27(2)38-14-10-31(11-15-38)41-16-9-29-5-3-4-6-32(29)37-36(41)44/h3-8,23,25,30-31,34H,2,9-22,24H2,1H3,(H,37,44)/t34-/m1/s1.

What are the key properties of [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate?

[2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate has a molecular weight of 645.80 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[(2R)-3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxo-2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethenoxy]propyl]phenyl] formate is sourced from PubChem (CID 89363308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).