[2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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

C45H66N8O9 — CID 90960485

About [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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

[2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 90960485) has the molecular formula C45H66N8O9 and a molecular weight of 863.07 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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: [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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: 90960485
• Molecular Formula: C45H66N8O9
• Molecular Weight: 863.07 g/mol
• Exact Mass: 862.50
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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: CC.CN(C)C(=O)COC(=O)CCN1CCNCC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C32H39N5O6.C11H21N3O3.C2H6/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;1-13(2)10(15)9-17-11(16)3-6-14-7-4-12-5-8-14;1-2/h3-6,17-18,20,24,27H,7-16,19H2,1-2H3,(H,33,39)(H,34,40);12H,3-9H2,1-2H3;1-2H3/t27-;;/m1../s1
• InChIKey: BFFVHFLVEZOMSV-KFSCGDPASA-N
• XLogP: 4.23
• TPSA: 190.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.07
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 90960485) is [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 CC.CN(C)C(=O)COC(=O)CCN1CCNCC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2oc(=O)[nH]c12.

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 BFFVHFLVEZOMSV-KFSCGDPASA-N. The full InChI is InChI=1S/C32H39N5O6.C11H21N3O3.C2H6/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;1-13(2)10(15)9-17-11(16)3-6-14-7-4-12-5-8-14;1-2/h3-6,17-18,20,24,27H,7-16,19H2,1-2H3,(H,33,39)(H,34,40);12H,3-9H2,1-2H3;1-2H3/t27-;;/m1../s1.

What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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?

[2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 863.07 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl] 3-piperazin-1-ylpropanoate;ethane;[(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 90960485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).