[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane

C48H70N6O9 — CID 157411191

About [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane (PubChem CID 157411191) has the molecular formula C48H70N6O9 and a molecular weight of 875.12 g/mol. Its IUPAC name is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane.

Molecular Properties

• Compound Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane
• PubChem CID: 157411191
• Molecular Formula: C48H70N6O9
• Molecular Weight: 875.12 g/mol
• Exact Mass: 874.52
• IUPAC Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane
• SMILES: C.CCCCCCOC(=O)C(=O)N1CCC(C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2oc(=O)n(C)c12
• InChI: InChI=1S/C33H41N5O6.C14H25NO3.CH4/c1-21-8-13-36(14-9-21)30(39)28(20-23-18-22(2)29-27(19-23)43-32(41)35(29)3)44-33(42)37-15-11-25(12-16-37)38-17-10-24-6-4-5-7-26(24)34-31(38)40;1-3-4-5-6-11-18-14(17)13(16)15-9-7-12(2)8-10-15;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);12H,3-11H2,1-2H3;1H4/t28-;;/m1../s1
• InChIKey: BOHQMYILXGDOCY-QDSLRZTOSA-N
• XLogP: 7.31
• TPSA: 163.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.12
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane?

The IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane (CID 157411191) is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane.

What is the SMILES notation for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane?

The canonical SMILES for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane is C.CCCCCCOC(=O)C(=O)N1CCC(C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2oc(=O)n(C)c12.

What is the InChIKey of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane?

The InChIKey is BOHQMYILXGDOCY-QDSLRZTOSA-N. The full InChI is InChI=1S/C33H41N5O6.C14H25NO3.CH4/c1-21-8-13-36(14-9-21)30(39)28(20-23-18-22(2)29-27(19-23)43-32(41)35(29)3)44-33(42)37-15-11-25(12-16-37)38-17-10-24-6-4-5-7-26(24)34-31(38)40;1-3-4-5-6-11-18-14(17)13(16)15-9-7-12(2)8-10-15;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);12H,3-11H2,1-2H3;1H4/t28-;;/m1../s1.

What are the key properties of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane?

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane has a molecular weight of 875.12 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 2-(4-methylpiperidin-1-yl)-2-oxoacetate;methane is sourced from PubChem (CID 157411191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).