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

C48H73N7O8 — CID 160750412

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

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane (PubChem CID 160750412) has the molecular formula C48H73N7O8 and a molecular weight of 876.15 g/mol. Its IUPAC name is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane.

Molecular Properties

• Compound Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane
• PubChem CID: 160750412
• Molecular Formula: C48H73N7O8
• Molecular Weight: 876.15 g/mol
• Exact Mass: 875.55
• IUPAC Name: [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane
• SMILES: C.CCCCCCOC(=O)CCN1CCC(C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C)CC2)cc2oc(=O)n(C)c12
• InChI: InChI=1S/C32H40N6O6.C15H29NO2.CH4/c1-21-18-22(19-26-28(21)35(3)31(41)43-26)20-27(29(39)36-16-14-34(2)15-17-36)44-32(42)37-11-9-24(10-12-37)38-13-8-23-6-4-5-7-25(23)33-30(38)40;1-3-4-5-6-13-18-15(17)9-12-16-10-7-14(2)8-11-16;/h4-7,18-19,24,27H,8-17,20H2,1-3H3,(H,33,40);14H,3-13H2,1-2H3;1H4/t27-;;/m1../s1
• InChIKey: RWSWXBLMLKABQR-KFSCGDPASA-N
• XLogP: 6.68
• TPSA: 150.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.15
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane?

The IUPAC name of [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane (CID 160750412) is [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane.

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

The canonical SMILES for [(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane is C.CCCCCCOC(=O)CCN1CCC(C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(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-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane?

The InChIKey is RWSWXBLMLKABQR-KFSCGDPASA-N. The full InChI is InChI=1S/C32H40N6O6.C15H29NO2.CH4/c1-21-18-22(19-26-28(21)35(3)31(41)43-26)20-27(29(39)36-16-14-34(2)15-17-36)44-32(42)37-11-9-24(10-12-37)38-13-8-23-6-4-5-7-25(23)33-30(38)40;1-3-4-5-6-13-18-15(17)9-12-16-10-7-14(2)8-11-16;/h4-7,18-19,24,27H,8-17,20H2,1-3H3,(H,33,40);14H,3-13H2,1-2H3;1H4/t27-;;/m1../s1.

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

[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane has a molecular weight of 876.15 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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-methylpiperazin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hexyl 3-(4-methylpiperidin-1-yl)propanoate;methane is sourced from PubChem (CID 160750412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).