(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde

C25H28N4O6 — CID 163294156

IUPAC(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESO=CC1[C@H]2CN(CC3(O)CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]12
InChIInChI=1S/C25H28N4O6/c30-12-19-17-10-27(11-18(17)19)13-25(35)5-7-28(8-6-25)14-1-2-15-16(9-14)24(34)29(23(15)33)20-3-4-21(31)26-22(20)32/h1-2,9,12,17-20,35H,3-8,10-11,13H2,(H,26,31,32)/t17-,18+,19?,20?
InChIKeyXUAGQNXNKLSWKX-VCWRXUFXSA-N
MW480.52 g/mol
LogP-0.20
Rot. Bonds5

About (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde

(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde (PubChem CID 163294156) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde.

Molecular Properties

Compound Name(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
PubChem CID163294156
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESO=CC1[C@H]2CN(CC3(O)CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]12
InChIInChI=1S/C25H28N4O6/c30-12-19-17-10-27(11-18(17)19)13-25(35)5-7-28(8-6-25)14-1-2-15-16(9-14)24(34)29(23(15)33)20-3-4-21(31)26-22(20)32/h1-2,9,12,17-20,35H,3-8,10-11,13H2,(H,26,31,32)/t17-,18+,19?,20?
InChIKeyXUAGQNXNKLSWKX-VCWRXUFXSA-N
XLogP-0.20
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde with MolForge

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Related Compounds

5-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163294211
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
(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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
CID 155677813
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-piperazin-1-ylisoindole-1,3-dione
CID 134413720
5-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 171705610
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-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 175657162

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The IUPAC name of (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde (CID 163294156) is (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde.
What is the SMILES notation for (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The canonical SMILES for (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde is O=CC1[C@H]2CN(CC3(O)CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]12.
What is the InChIKey of (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The InChIKey is XUAGQNXNKLSWKX-VCWRXUFXSA-N. The full InChI is InChI=1S/C25H28N4O6/c30-12-19-17-10-27(11-18(17)19)13-25(35)5-7-28(8-6-25)14-1-2-15-16(9-14)24(34)29(23(15)33)20-3-4-21(31)26-22(20)32/h1-2,9,12,17-20,35H,3-8,10-11,13H2,(H,26,31,32)/t17-,18+,19?,20?.
What are the key properties of (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde has a molecular weight of 480.52 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde is sourced from PubChem (CID 163294156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).