1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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

C46H67N7O11 — CID 161486861

About 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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

1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 (PubChem CID 161486861) has the molecular formula C46H67N7O11 and a molecular weight of 894.08 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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
• PubChem CID: 161486861
• Molecular Formula: C46H67N7O11
• Molecular Weight: 894.08 g/mol
• Exact Mass: 893.49
• IUPAC Name: 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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
• SMILES: C.CCOC(=O)OC(C)OC(=O)CCN1CCN(C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C32H39N5O6.C13H24N2O5.CH4/c1-20-7-12-35(13-8-20)29(38)27(19-22-17-21(2)28-26(18-22)42-31(40)34-28)43-32(41)36-14-10-24(11-15-36)37-16-9-23-5-3-4-6-25(23)33-30(37)39;1-4-18-13(17)20-11(2)19-12(16)5-6-15-9-7-14(3)8-10-15;/h3-6,17-18,20,24,27H,7-16,19H2,1-2H3,(H,33,39)(H,34,40);11H,4-10H2,1-3H3;1H4/t27-;;/m1../s1
• InChIKey: WFBVAMBYBHLQLY-KFSCGDPASA-N
• XLogP: 5.61
• TPSA: 196.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.08
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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?

The IUPAC name of 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 (CID 161486861) is 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 is C.CCOC(=O)OC(C)OC(=O)CCN1CCN(C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2oc(=O)[nH]c12.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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?

The InChIKey is WFBVAMBYBHLQLY-KFSCGDPASA-N. The full InChI is InChI=1S/C32H39N5O6.C13H24N2O5.CH4/c1-20-7-12-35(13-8-20)29(38)27(19-22-17-21(2)28-26(18-22)42-31(40)34-28)43-32(41)36-14-10-24(11-15-36)37-16-9-23-5-3-4-6-25(23)33-30(37)39;1-4-18-13(17)20-11(2)19-12(16)5-6-15-9-7-14(3)8-10-15;/h3-6,17-18,20,24,27H,7-16,19H2,1-2H3,(H,33,39)(H,34,40);11H,4-10H2,1-3H3;1H4/t27-;;/m1../s1.

What are the key properties of 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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?

1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 has a molecular weight of 894.08 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 3-(4-methylpiperazin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 is sourced from PubChem (CID 161486861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).