[(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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

C50H74N8O10 — CID 160935681

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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

[(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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 160935681) has the molecular formula C50H74N8O10 and a molecular weight of 947.19 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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.

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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
• PubChem CID: 160935681
• Molecular Formula: C50H74N8O10
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.55
• 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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
• SMILES: C.CN1CCN(C(=O)CCC(=O)OCCCN2CCOCC2)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.C16H29N3O4.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;1-17-6-8-19(9-7-17)15(20)3-4-16(21)23-12-2-5-18-10-13-22-14-11-18;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);2-14H2,1H3;1H4/t28-;;/m1../s1
• InChIKey: STVPPHKUOKNHQL-QDSLRZTOSA-N
• XLogP: 4.74
• TPSA: 179.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?

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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (CID 160935681) 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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.

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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?

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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is C.CN1CCN(C(=O)CCC(=O)OCCCN2CCOCC2)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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?

The InChIKey is STVPPHKUOKNHQL-QDSLRZTOSA-N. The full InChI is InChI=1S/C33H41N5O6.C16H29N3O4.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;1-17-6-8-19(9-7-17)15(20)3-4-16(21)23-12-2-5-18-10-13-22-14-11-18;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);2-14H2,1H3;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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?

[(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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 947.19 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 13 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;methane;3-morpholin-4-ylpropyl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 160935681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).