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

C31H33N6O9- — CID 164997127

IUPAC3-(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
SMILESNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[CH3-]
InChIInChI=1S/C17H17N3O6.C13H13N3O3.CH3/c21-13(6-7-15(23)24)18-11-3-1-2-9-10(11)8-20(17(9)26)12-4-5-14(22)19-16(12)25;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;/h1-3,12H,4-8H2,(H,18,21)(H,23,24)(H,19,22,25);1-3,10H,4-6,14H2,(H,15,17,18);1H3/q;;-1
InChIKeyHSAQLTICLMUSSG-UHFFFAOYSA-N
MW633.64 g/mol
LogP0.73
Rot. Bonds6

About 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

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 (PubChem CID 164997127) has the molecular formula C31H33N6O9- and a molecular weight of 633.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID164997127
Molecular FormulaC31H33N6O9-
Molecular Weight633.64 g/mol
Exact Mass633.23
IUPAC Name3-(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
SMILESNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[CH3-]
InChIInChI=1S/C17H17N3O6.C13H13N3O3.CH3/c21-13(6-7-15(23)24)18-11-3-1-2-9-10(11)8-20(17(9)26)12-4-5-14(22)19-16(12)25;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;/h1-3,12H,4-8H2,(H,18,21)(H,23,24)(H,19,22,25);1-3,10H,4-6,14H2,(H,15,17,18);1H3/q;;-1
InChIKeyHSAQLTICLMUSSG-UHFFFAOYSA-N
XLogP0.73
TPSA225.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.64
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid
CID 175815332
4-amino-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]benzamide
CID 156882782
7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid
CID 121439741
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-enamide
CID 73293262
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 155292318
2-(2-aminoethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;hydrochloride
CID 155292321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[CH3-].
What is the InChIKey of 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?
The InChIKey is HSAQLTICLMUSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6.C13H13N3O3.CH3/c21-13(6-7-15(23)24)18-11-3-1-2-9-10(11)8-20(17(9)26)12-4-5-14(22)19-16(12)25;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;/h1-3,12H,4-8H2,(H,18,21)(H,23,24)(H,19,22,25);1-3,10H,4-6,14H2,(H,15,17,18);1H3/q;;-1.
What are the key properties of 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?
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 has a molecular weight of 633.64 g/mol, XLogP of 0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 9 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;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 164997127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).