(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid

C20H19N3O7 — CID 139147305

IUPAC(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
SMILESNc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O.O=C(O)c1cc(O)cc(O)c1
InChIInChI=1S/C13H13N3O3.C7H6O4/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10H,4-6,14H2,(H,15,17,18);1-3,8-9H,(H,10,11)/t10-;/m0./s1
InChIKeyNFVWUWCRBGDMGL-PPHPATTJSA-N
MW413.39 g/mol
LogP0.83
Rot. Bonds2

About (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid

(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid (PubChem CID 139147305) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
PubChem CID139147305
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
SMILESNc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O.O=C(O)c1cc(O)cc(O)c1
InChIInChI=1S/C13H13N3O3.C7H6O4/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10H,4-6,14H2,(H,15,17,18);1-3,8-9H,(H,10,11)/t10-;/m0./s1
InChIKeyNFVWUWCRBGDMGL-PPHPATTJSA-N
XLogP0.83
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
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
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-(7-amino-4,5-dideuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 46865765
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
CID 88575828
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid?
The IUPAC name of (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid (CID 139147305) is (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid.
What is the SMILES notation for (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid?
The canonical SMILES for (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid is Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O.O=C(O)c1cc(O)cc(O)c1.
What is the InChIKey of (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid?
The InChIKey is NFVWUWCRBGDMGL-PPHPATTJSA-N. The full InChI is InChI=1S/C13H13N3O3.C7H6O4/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10H,4-6,14H2,(H,15,17,18);1-3,8-9H,(H,10,11)/t10-;/m0./s1.
What are the key properties of (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid?
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid has a molecular weight of 413.39 g/mol, XLogP of 0.83, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid is sourced from PubChem (CID 139147305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).