3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C67H89ClN12O14 — CID 158043347

IUPAC3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.Cl.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2Cc3c(NCC4CCNCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H32N4O5.C19H24N4O3.C13H13N3O3.C11H19NO3.ClH/c1-24(2,3)33-23(32)27-11-9-15(10-12-27)13-25-18-6-4-5-16-17(18)14-28(22(16)31)19-7-8-20(29)26-21(19)30;24-17-5-4-16(18(25)22-17)23-11-14-13(19(23)26)2-1-3-15(14)21-10-12-6-8-20-9-7-12;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;/h4-6,15,19,25H,7-14H2,1-3H3,(H,26,29,30);1-3,12,16,20-21H,4-11H2,(H,22,24,25);1-3,10H,4-6,14H2,(H,15,17,18);8-9H,4-7H2,1-3H3;1H
InChIKeyXYODOPCWPPEGHK-UHFFFAOYSA-N
MW1321.97 g/mol
LogP5.65
Rot. Bonds10

About 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 158043347) has the molecular formula C67H89ClN12O14 and a molecular weight of 1321.97 g/mol. Its IUPAC name is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID158043347
Molecular FormulaC67H89ClN12O14
Molecular Weight1321.97 g/mol
Exact Mass1320.63
IUPAC Name3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.Cl.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2Cc3c(NCC4CCNCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C24H32N4O5.C19H24N4O3.C13H13N3O3.C11H19NO3.ClH/c1-24(2,3)33-23(32)27-11-9-15(10-12-27)13-25-18-6-4-5-16-17(18)14-28(22(16)31)19-7-8-20(29)26-21(19)30;24-17-5-4-16(18(25)22-17)23-11-14-13(19(23)26)2-1-3-15(14)21-10-12-6-8-20-9-7-12;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;/h4-6,15,19,25H,7-14H2,1-3H3,(H,26,29,30);1-3,12,16,20-21H,4-11H2,(H,22,24,25);1-3,10H,4-6,14H2,(H,15,17,18);8-9H,4-7H2,1-3H3;1H
InChIKeyXYODOPCWPPEGHK-UHFFFAOYSA-N
XLogP5.65
TPSA337.70 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.97
LogP ≤ 55.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxymethyl]piperidine-1-carboxylate;tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;3-[3-oxo-7-[2-(piperidin-4-ylmethoxy)ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159950492
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
CID 170702100
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
CID 167470457
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
tert-butyl 2-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166801102
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529
3-[7-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167470395
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
CID 139147305

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 158043347) is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.Cl.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2Cc3c(NCC4CCNCC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is XYODOPCWPPEGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5.C19H24N4O3.C13H13N3O3.C11H19NO3.ClH/c1-24(2,3)33-23(32)27-11-9-15(10-12-27)13-25-18-6-4-5-16-17(18)14-28(22(16)31)19-7-8-20(29)26-21(19)30;24-17-5-4-16(18(25)22-17)23-11-14-13(19(23)26)2-1-3-15(14)21-10-12-6-8-20-9-7-12;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;/h4-6,15,19,25H,7-14H2,1-3H3,(H,26,29,30);1-3,12,16,20-21H,4-11H2,(H,22,24,25);1-3,10H,4-6,14H2,(H,15,17,18);8-9H,4-7H2,1-3H3;1H.
What are the key properties of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 1321.97 g/mol, XLogP of 5.65, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 158043347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).