2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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

C45H68N8O8 — CID 158454127

About 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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

2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 (PubChem CID 158454127) has the molecular formula C45H68N8O8 and a molecular weight of 849.09 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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
• PubChem CID: 158454127
• Molecular Formula: C45H68N8O8
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.52
• IUPAC Name: 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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
• SMILES: C.CC1CCN(CCC(=O)OCCN(C)C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C31H38N6O6.C13H26N2O2.CH4/c1-20-17-21(18-25-27(20)33-30(40)42-25)19-26(28(38)35-15-13-34(2)14-16-35)43-31(41)36-10-8-23(9-11-36)37-12-7-22-5-3-4-6-24(22)32-29(37)39;1-12-4-7-15(8-5-12)9-6-13(16)17-11-10-14(2)3;/h3-6,17-18,23,26H,7-16,19H2,1-2H3,(H,32,39)(H,33,40);12H,4-11H2,1-3H3;1H4/t26-;;/m1../s1
• InChIKey: HEIZPQZYVXBGIE-FBHGDYMESA-N
• XLogP: 4.66
• TPSA: 164.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 (CID 158454127) is 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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.

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

The canonical SMILES for 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 is C.CC1CCN(CCC(=O)OCCN(C)C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C)CC2)cc2oc(=O)[nH]c12.

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

The InChIKey is HEIZPQZYVXBGIE-FBHGDYMESA-N. The full InChI is InChI=1S/C31H38N6O6.C13H26N2O2.CH4/c1-20-17-21(18-25-27(20)33-30(40)42-25)19-26(28(38)35-15-13-34(2)14-16-35)43-31(41)36-10-8-23(9-11-36)37-12-7-22-5-3-4-6-24(22)32-29(37)39;1-12-4-7-15(8-5-12)9-6-13(16)17-11-10-14(2)3;/h3-6,17-18,23,26H,7-16,19H2,1-2H3,(H,32,39)(H,33,40);12H,4-11H2,1-3H3;1H4/t26-;;/m1../s1.

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

2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 has a molecular weight of 849.09 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;methane;[(2R)-3-(4-methyl-2-oxo-3H-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 is sourced from PubChem (CID 158454127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).