(2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione

C36H36N6O10 — CID 167626130

IUPAC(2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC[C@H]4CO)cc3C2=O)C(=O)N1.O=C[C@@H]1CCCN1c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19N3O5.C18H17N3O5/c2*22-9-11-2-1-7-20(11)10-3-4-12-13(8-10)18(26)21(17(12)25)14-5-6-15(23)19-16(14)24/h3-4,8,11,14,22H,1-2,5-7,9H2,(H,19,23,24);3-4,8-9,11,14H,1-2,5-7H2,(H,19,23,24)/t2*11-,14?/m00/s1
InChIKeyNCYUOBCAMMPOGC-BLOPUDNASA-N
MW712.72 g/mol
LogP0.30
Rot. Bonds6

About (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione

(2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione (PubChem CID 167626130) has the molecular formula C36H36N6O10 and a molecular weight of 712.72 g/mol. Its IUPAC name is (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
PubChem CID167626130
Molecular FormulaC36H36N6O10
Molecular Weight712.72 g/mol
Exact Mass712.25
IUPAC Name(2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC[C@H]4CO)cc3C2=O)C(=O)N1.O=C[C@@H]1CCCN1c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19N3O5.C18H17N3O5/c2*22-9-11-2-1-7-20(11)10-3-4-12-13(8-10)18(26)21(17(12)25)14-5-6-15(23)19-16(14)24/h3-4,8,11,14,22H,1-2,5-7,9H2,(H,19,23,24);3-4,8-9,11,14H,1-2,5-7H2,(H,19,23,24)/t2*11-,14?/m00/s1
InChIKeyNCYUOBCAMMPOGC-BLOPUDNASA-N
XLogP0.30
TPSA210.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 146558902
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-2-carboxylic acid
CID 171158118
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
CID 146485017
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 156866954
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;ethane;prop-1-ene
CID 142368742
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 175657162
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]propanal
CID 168740492
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione?
The IUPAC name of (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione (CID 167626130) is (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC[C@H]4CO)cc3C2=O)C(=O)N1.O=C[C@@H]1CCCN1c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione?
The InChIKey is NCYUOBCAMMPOGC-BLOPUDNASA-N. The full InChI is InChI=1S/C18H19N3O5.C18H17N3O5/c2*22-9-11-2-1-7-20(11)10-3-4-12-13(8-10)18(26)21(17(12)25)14-5-6-15(23)19-16(14)24/h3-4,8,11,14,22H,1-2,5-7,9H2,(H,19,23,24);3-4,8-9,11,14H,1-2,5-7H2,(H,19,23,24)/t2*11-,14?/m00/s1.
What are the key properties of (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione?
(2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione has a molecular weight of 712.72 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-2-carbaldehyde;2-(2,6-dioxopiperidin-3-yl)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167626130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).