4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde

C76H111ClN16O24S2 — CID 158469981

IUPAC4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde
SMILESCN(CCCO)C(=O)OC(C)(C)C.CN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C.CN(CCCn1cc(C=O)cn1)C(=O)OC(C)(C)C.CN(CCCn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cn1)C(=O)OC(C)(C)C.CS(=O)(=O)Cl.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=Cc1cn[nH]c1
InChIInChI=1S/C26H32N6O6.C13H11N3O4.C13H21N3O3.C10H21NO5S.C9H19NO3.C4H4N2O.CH3ClO2S/c1-26(2,3)38-25(37)30(4)11-6-12-31-15-16(14-28-31)13-27-18-8-5-7-17-21(18)24(36)32(23(17)35)19-9-10-20(33)29-22(19)34;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-13(2,3)19-12(18)15(4)6-5-7-16-9-11(10-17)8-14-16;1-10(2,3)16-9(12)11(4)7-6-8-15-17(5,13)14;1-9(2,3)13-8(12)10(4)6-5-7-11;7-3-4-1-5-6-2-4;1-5(2,3)4/h5,7-8,14-15,19,27H,6,9-13H2,1-4H3,(H,29,33,34);1-3,8H,4-5,14H2,(H,15,17,18);8-10H,5-7H2,1-4H3;6-8H2,1-5H3;11H,5-7H2,1-4H3;1-3H,(H,5,6);1H3
InChIKeyHGFSFHILGXWHMJ-UHFFFAOYSA-N
MW1732.40 g/mol
LogP6.64
Rot. Bonds23

About 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde (PubChem CID 158469981) has the molecular formula C76H111ClN16O24S2 and a molecular weight of 1732.40 g/mol. Its IUPAC name is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde
PubChem CID158469981
Molecular FormulaC76H111ClN16O24S2
Molecular Weight1732.40 g/mol
Exact Mass1730.71
IUPAC Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde
SMILESCN(CCCO)C(=O)OC(C)(C)C.CN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C.CN(CCCn1cc(C=O)cn1)C(=O)OC(C)(C)C.CN(CCCn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cn1)C(=O)OC(C)(C)C.CS(=O)(=O)Cl.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=Cc1cn[nH]c1
InChIInChI=1S/C26H32N6O6.C13H11N3O4.C13H21N3O3.C10H21NO5S.C9H19NO3.C4H4N2O.CH3ClO2S/c1-26(2,3)38-25(37)30(4)11-6-12-31-15-16(14-28-31)13-27-18-8-5-7-17-21(18)24(36)32(23(17)35)19-9-10-20(33)29-22(19)34;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-13(2,3)19-12(18)15(4)6-5-7-16-9-11(10-17)8-14-16;1-10(2,3)16-9(12)11(4)7-6-8-15-17(5,13)14;1-9(2,3)13-8(12)10(4)6-5-7-11;7-3-4-1-5-6-2-4;1-5(2,3)4/h5,7-8,14-15,19,27H,6,9-13H2,1-4H3,(H,29,33,34);1-3,8H,4-5,14H2,(H,15,17,18);8-10H,5-7H2,1-4H3;6-8H2,1-5H3;11H,5-7H2,1-4H3;1-3H,(H,5,6);1H3
InChIKeyHGFSFHILGXWHMJ-UHFFFAOYSA-N
XLogP6.64
TPSA519.51 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.40
LogP ≤ 56.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde?
The IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde (CID 158469981) is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde is CN(CCCO)C(=O)OC(C)(C)C.CN(CCCOS(C)(=O)=O)C(=O)OC(C)(C)C.CN(CCCn1cc(C=O)cn1)C(=O)OC(C)(C)C.CN(CCCn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cn1)C(=O)OC(C)(C)C.CS(=O)(=O)Cl.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=Cc1cn[nH]c1.
What is the InChIKey of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde?
The InChIKey is HGFSFHILGXWHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O6.C13H11N3O4.C13H21N3O3.C10H21NO5S.C9H19NO3.C4H4N2O.CH3ClO2S/c1-26(2,3)38-25(37)30(4)11-6-12-31-15-16(14-28-31)13-27-18-8-5-7-17-21(18)24(36)32(23(17)35)19-9-10-20(33)29-22(19)34;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-13(2,3)19-12(18)15(4)6-5-7-16-9-11(10-17)8-14-16;1-10(2,3)16-9(12)11(4)7-6-8-15-17(5,13)14;1-9(2,3)13-8(12)10(4)6-5-7-11;7-3-4-1-5-6-2-4;1-5(2,3)4/h5,7-8,14-15,19,27H,6,9-13H2,1-4H3,(H,29,33,34);1-3,8H,4-5,14H2,(H,15,17,18);8-10H,5-7H2,1-4H3;6-8H2,1-5H3;11H,5-7H2,1-4H3;1-3H,(H,5,6);1H3.
What are the key properties of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde?
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde has a molecular weight of 1732.40 g/mol, XLogP of 6.64, 23 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]propyl]-N-methylcarbamate;tert-butyl N-[3-(4-formylpyrazol-1-yl)propyl]-N-methylcarbamate;tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate;methanesulfonyl chloride;3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate;1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 158469981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).