1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde

C26H28N4O6 — CID 167041250

IUPAC1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde
SMILESO=Cc1ccn(C2CCC(CCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C26H28N4O6/c31-15-17-11-12-29(28-17)18-5-3-16(4-6-18)2-1-13-36-19-7-8-20-21(14-19)26(35)30(25(20)34)22-9-10-23(32)27-24(22)33/h7-8,11-12,14-16,18,22H,1-6,9-10,13H2,(H,27,32,33)
InChIKeyGRMMVFVDKHUNAI-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.69
Rot. Bonds8

About 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde

1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde (PubChem CID 167041250) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde
PubChem CID167041250
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde
SMILESO=Cc1ccn(C2CCC(CCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIInChI=1S/C26H28N4O6/c31-15-17-11-12-29(28-17)18-5-3-16(4-6-18)2-1-13-36-19-7-8-20-21(14-19)26(35)30(25(20)34)22-9-10-23(32)27-24(22)33/h7-8,11-12,14-16,18,22H,1-6,9-10,13H2,(H,27,32,33)
InChIKeyGRMMVFVDKHUNAI-UHFFFAOYSA-N
XLogP2.69
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyoctanal
CID 170704041
5-(2-chloroethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 135147131
5-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentoxy]pentanal
CID 134489138
2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride
CID 166064309
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentoxy]piperidine-1-carbaldehyde
CID 134492831
5-(3,3-difluorobutoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167763432
6-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]azetidin-1-yl]pyridine-3-carboxylic acid
CID 134414054
2-(2,6-dioxopiperidin-3-yl)-5-[5-(methylamino)pentoxy]isoindole-1,3-dione;hydrochloride
CID 166064297
tert-butyl 3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]azetidine-1-carboxylate
CID 171572268
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 156828351
2-(2,6-dioxopiperidin-3-yl)-5-(6-oxoheptoxy)isoindole-1,3-dione
CID 134489038
5-[2-[4-(3-aminopropyl)piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167508289

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde?
The IUPAC name of 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde (CID 167041250) is 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde is O=Cc1ccn(C2CCC(CCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1.
What is the InChIKey of 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde?
The InChIKey is GRMMVFVDKHUNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c31-15-17-11-12-29(28-17)18-5-3-16(4-6-18)2-1-13-36-19-7-8-20-21(14-19)26(35)30(25(20)34)22-9-10-23(32)27-24(22)33/h7-8,11-12,14-16,18,22H,1-6,9-10,13H2,(H,27,32,33).
What are the key properties of 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde?
1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde has a molecular weight of 492.53 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]cyclohexyl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 167041250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).