[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane

C46H68N6O8 — CID 161171917

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane (PubChem CID 161171917) has the molecular formula C46H68N6O8 and a molecular weight of 833.08 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
• PubChem CID: 161171917
• Molecular Formula: C46H68N6O8
• Molecular Weight: 833.08 g/mol
• Exact Mass: 832.51
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
• SMILES: C.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)OCCCN4CCOCC4)CC3)CC2)cc(C)c1O
• InChI: InChI=1S/C45H64N6O8.CH4/c1-32-28-34(29-33(2)42(32)53)30-40(59-45(56)50-20-13-38(14-21-50)51-22-12-37-6-3-4-7-39(37)46-44(51)55)43(54)49-18-10-36(11-19-49)35-8-16-48(17-9-35)31-41(52)58-25-5-15-47-23-26-57-27-24-47;/h3-4,6-7,28-29,35-36,38,40,53H,5,8-27,30-31H2,1-2H3,(H,46,55);1H4/t40-;/m1./s1
• InChIKey: URHIVEALEPLCFR-YPMTVOEDSA-N
• XLogP: 5.46
• TPSA: 144.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.08
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane (CID 161171917) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane.

What is the SMILES notation for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The canonical SMILES for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane is C.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)OCCCN4CCOCC4)CC3)CC2)cc(C)c1O.

What is the InChIKey of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The InChIKey is URHIVEALEPLCFR-YPMTVOEDSA-N. The full InChI is InChI=1S/C45H64N6O8.CH4/c1-32-28-34(29-33(2)42(32)53)30-40(59-45(56)50-20-13-38(14-21-50)51-22-12-37-6-3-4-7-39(37)46-44(51)55)43(54)49-18-10-36(11-19-49)35-8-16-48(17-9-35)31-41(52)58-25-5-15-47-23-26-57-27-24-47;/h3-4,6-7,28-29,35-36,38,40,53H,5,8-27,30-31H2,1-2H3,(H,46,55);1H4/t40-;/m1./s1.

What are the key properties of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane has a molecular weight of 833.08 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 161171917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).