[(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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate

C47H68N8O9 — CID 159617635

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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate

[(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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 159617635) has the molecular formula C47H68N8O9 and a molecular weight of 889.11 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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate.

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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
• PubChem CID: 159617635
• Molecular Formula: C47H68N8O9
• Molecular Weight: 889.11 g/mol
• Exact Mass: 888.51
• 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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
• SMILES: C.CN1CCN(CC(=O)OCCN2CCCC2=O)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.C13H23N3O3.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;1-14-5-7-15(8-6-14)11-13(18)19-10-9-16-4-2-3-12(16)17;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);2-11H2,1H3;1H4/t28-;;/m1../s1
• InChIKey: MNMFAXRYDTZXFA-QDSLRZTOSA-N
• XLogP: 4.34
• TPSA: 170.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.11
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate?

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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate (CID 159617635) 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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate.

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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate?

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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate is C.CN1CCN(CC(=O)OCCN2CCCC2=O)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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate?

The InChIKey is MNMFAXRYDTZXFA-QDSLRZTOSA-N. The full InChI is InChI=1S/C33H41N5O6.C13H23N3O3.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;1-14-5-7-15(8-6-14)11-13(18)19-10-9-16-4-2-3-12(16)17;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);2-11H2,1H3;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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate?

[(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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 889.11 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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;2-(2-oxopyrrolidin-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 159617635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).