[2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate

C109H188N18O22 — CID 158803992

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(N2CCN(C)CC2)CC1.CN(C)CCCOC(=O)C(=O)N1CCC(C2CCN(C)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCC(=O)N(C)C)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCCN3CCCCC3=O)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCCN3CCOCC3)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCN3CCCC3=O)CC2)CC1
InChIInChI=1S/C21H35N3O4.C20H35N3O4.C19H31N3O4.C18H33N3O3.C17H29N3O4.C14H25N3O3/c1-22-12-6-17(7-13-22)18-8-14-24(15-9-18)20(26)21(27)28-16-4-11-23-10-3-2-5-19(23)25;1-21-8-3-17(4-9-21)18-5-10-23(11-6-18)19(24)20(25)27-14-2-7-22-12-15-26-16-13-22;1-20-9-4-15(5-10-20)16-6-11-22(12-7-16)18(24)19(25)26-14-13-21-8-2-3-17(21)23;1-19(2)9-4-14-24-18(23)17(22)21-12-7-16(8-13-21)15-5-10-20(3)11-6-15;1-18(2)15(21)12-24-17(23)16(22)20-10-6-14(7-11-20)13-4-8-19(3)9-5-13;1-3-20-14(19)13(18)17-6-4-12(5-7-17)16-10-8-15(2)9-11-16/h17-18H,2-16H2,1H3;17-18H,2-16H2,1H3;15-16H,2-14H2,1H3;15-16H,4-14H2,1-3H3;13-14H,4-12H2,1-3H3;12H,3-11H2,1-2H3
InChIKeyITVMMWSCHVAMKH-UHFFFAOYSA-N
MW2102.81 g/mol
LogP4.13
Rot. Bonds24

About [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate

[2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 158803992) has the molecular formula C109H188N18O22 and a molecular weight of 2102.81 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate
PubChem CID158803992
Molecular FormulaC109H188N18O22
Molecular Weight2102.81 g/mol
Exact Mass2101.41
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(N2CCN(C)CC2)CC1.CN(C)CCCOC(=O)C(=O)N1CCC(C2CCN(C)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCC(=O)N(C)C)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCCN3CCCCC3=O)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCCN3CCOCC3)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCN3CCCC3=O)CC2)CC1
InChIInChI=1S/C21H35N3O4.C20H35N3O4.C19H31N3O4.C18H33N3O3.C17H29N3O4.C14H25N3O3/c1-22-12-6-17(7-13-22)18-8-14-24(15-9-18)20(26)21(27)28-16-4-11-23-10-3-2-5-19(23)25;1-21-8-3-17(4-9-21)18-5-10-23(11-6-18)19(24)20(25)27-14-2-7-22-12-15-26-16-13-22;1-20-9-4-15(5-10-20)16-6-11-22(12-7-16)18(24)19(25)26-14-13-21-8-2-3-17(21)23;1-19(2)9-4-14-24-18(23)17(22)21-12-7-16(8-13-21)15-5-10-20(3)11-6-15;1-18(2)15(21)12-24-17(23)16(22)20-10-6-14(7-11-20)13-4-8-19(3)9-5-13;1-3-20-14(19)13(18)17-6-4-12(5-7-17)16-10-8-15(2)9-11-16/h17-18H,2-16H2,1H3;17-18H,2-16H2,1H3;15-16H,2-14H2,1H3;15-16H,4-14H2,1-3H3;13-14H,4-12H2,1-3H3;12H,3-11H2,1-2H3
InChIKeyITVMMWSCHVAMKH-UHFFFAOYSA-N
XLogP4.13
TPSA378.98 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002102.81
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate (CID 158803992) is [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(N2CCN(C)CC2)CC1.CN(C)CCCOC(=O)C(=O)N1CCC(C2CCN(C)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCC(=O)N(C)C)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCCN3CCCCC3=O)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCCN3CCOCC3)CC2)CC1.CN1CCC(C2CCN(C(=O)C(=O)OCCN3CCCC3=O)CC2)CC1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is ITVMMWSCHVAMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4.C20H35N3O4.C19H31N3O4.C18H33N3O3.C17H29N3O4.C14H25N3O3/c1-22-12-6-17(7-13-22)18-8-14-24(15-9-18)20(26)21(27)28-16-4-11-23-10-3-2-5-19(23)25;1-21-8-3-17(4-9-21)18-5-10-23(11-6-18)19(24)20(25)27-14-2-7-22-12-15-26-16-13-22;1-20-9-4-15(5-10-20)16-6-11-22(12-7-16)18(24)19(25)26-14-13-21-8-2-3-17(21)23;1-19(2)9-4-14-24-18(23)17(22)21-12-7-16(8-13-21)15-5-10-20(3)11-6-15;1-18(2)15(21)12-24-17(23)16(22)20-10-6-14(7-11-20)13-4-8-19(3)9-5-13;1-3-20-14(19)13(18)17-6-4-12(5-7-17)16-10-8-15(2)9-11-16/h17-18H,2-16H2,1H3;17-18H,2-16H2,1H3;15-16H,2-14H2,1H3;15-16H,4-14H2,1-3H3;13-14H,4-12H2,1-3H3;12H,3-11H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate?
[2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 2102.81 g/mol, XLogP of 4.13, 24 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate;3-morpholin-4-ylpropyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;3-(2-oxopiperidin-1-yl)propyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate;2-(2-oxopyrrolidin-1-yl)ethyl 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 158803992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).