2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one

C89H166N14O14 — CID 158824091

IUPAC2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCO[C@@H](CO)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCO[C@H](CO)C2)CC1.CC(C)CC(=O)N1CCC(N2CCOCC2CO)CC1.C[C@@H]1CN(CC(=O)N(C)C)CCN1CC1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C21H38N4O3.C21H40N4O2.2C16H30N2O3.C15H28N2O3/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25;1-17-14-23(16-20(27)22(5)6)11-12-25(17)15-18-7-9-24(10-8-18)19(26)13-21(2,3)4;2*1-16(2,3)10-15(20)17-6-4-13(5-7-17)18-8-9-21-14(11-18)12-19;1-12(2)9-15(19)16-5-3-13(4-6-16)17-7-8-20-11-14(17)10-18/h18H,4-17H2,1-3H3;17-18H,7-16H2,1-6H3;2*13-14,19H,4-12H2,1-3H3;12-14,18H,3-11H2,1-2H3/t;17-;2*14-;/m.110./s1
InChIKeyIWFUZEOLKTXQGZ-JTBHUTINSA-N
MW1656.39 g/mol
LogP5.58
Rot. Bonds19

About 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one

2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 158824091) has the molecular formula C89H166N14O14 and a molecular weight of 1656.39 g/mol. Its IUPAC name is 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID158824091
Molecular FormulaC89H166N14O14
Molecular Weight1656.39 g/mol
Exact Mass1655.27
IUPAC Name2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCO[C@@H](CO)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCO[C@H](CO)C2)CC1.CC(C)CC(=O)N1CCC(N2CCOCC2CO)CC1.C[C@@H]1CN(CC(=O)N(C)C)CCN1CC1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C21H38N4O3.C21H40N4O2.2C16H30N2O3.C15H28N2O3/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25;1-17-14-23(16-20(27)22(5)6)11-12-25(17)15-18-7-9-24(10-8-18)19(26)13-21(2,3)4;2*1-16(2,3)10-15(20)17-6-4-13(5-7-17)18-8-9-21-14(11-18)12-19;1-12(2)9-15(19)16-5-3-13(4-6-16)17-7-8-20-11-14(17)10-18/h18H,4-17H2,1-3H3;17-18H,7-16H2,1-6H3;2*13-14,19H,4-12H2,1-3H3;12-14,18H,3-11H2,1-2H3/t;17-;2*14-;/m.110./s1
InChIKeyIWFUZEOLKTXQGZ-JTBHUTINSA-N
XLogP5.58
TPSA262.46 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.39
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 158824091) is 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCO[C@@H](CO)C2)CC1.CC(C)(C)CC(=O)N1CCC(N2CCO[C@H](CO)C2)CC1.CC(C)CC(=O)N1CCC(N2CCOCC2CO)CC1.C[C@@H]1CN(CC(=O)N(C)C)CCN1CC1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is IWFUZEOLKTXQGZ-JTBHUTINSA-N. The full InChI is InChI=1S/C21H38N4O3.C21H40N4O2.2C16H30N2O3.C15H28N2O3/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25;1-17-14-23(16-20(27)22(5)6)11-12-25(17)15-18-7-9-24(10-8-18)19(26)13-21(2,3)4;2*1-16(2,3)10-15(20)17-6-4-13(5-7-17)18-8-9-21-14(11-18)12-19;1-12(2)9-15(19)16-5-3-13(4-6-16)17-7-8-20-11-14(17)10-18/h18H,4-17H2,1-3H3;17-18H,7-16H2,1-6H3;2*13-14,19H,4-12H2,1-3H3;12-14,18H,3-11H2,1-2H3/t;17-;2*14-;/m.110./s1.
What are the key properties of 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one?
2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 1656.39 g/mol, XLogP of 5.58, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-N,N-dimethylacetamide;3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one;1-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[3-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 158824091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).