3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H31N5O4 — CID 166794861

IUPAC3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1=CC(n2cc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)C2CCC(C)C1C2
InChIInChI=1S/C27H31N5O4/c1-15-6-7-17-11-20(15)16(2)10-23(17)32-12-18(29-30-32)14-36-24-5-3-4-19-21(24)13-31(27(19)35)22-8-9-25(33)28-26(22)34/h3-5,10,12,15,17,20,22-23H,6-9,11,13-14H2,1-2H3,(H,28,33,34)
InChIKeyVVRNWWHTTBREQY-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.17
Rot. Bonds5

About 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166794861) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166794861
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1=CC(n2cc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)C2CCC(C)C1C2
InChIInChI=1S/C27H31N5O4/c1-15-6-7-17-11-20(15)16(2)10-23(17)32-12-18(29-30-32)14-36-24-5-3-4-19-21(24)13-31(27(19)35)22-8-9-25(33)28-26(22)34/h3-5,10,12,15,17,20,22-23H,6-9,11,13-14H2,1-2H3,(H,28,33,34)
InChIKeyVVRNWWHTTBREQY-UHFFFAOYSA-N
XLogP3.17
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770991
3-[7-[[1-[4-(oxan-4-yloxy)phenyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770979
3-[7-[[1-(3-morpholin-4-ylphenyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770984
3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163544886
3-[7-[[1-[1-(3-ethyl-3-bicyclo[3.3.1]nonanyl)ethyl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166795027
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146666946
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
3-[7-[(3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354514
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166794861) is 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1=CC(n2cc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)C2CCC(C)C1C2.
What is the InChIKey of 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VVRNWWHTTBREQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-15-6-7-17-11-20(15)16(2)10-23(17)32-12-18(29-30-32)14-36-24-5-3-4-19-21(24)13-31(27(19)35)22-8-9-25(33)28-26(22)34/h3-5,10,12,15,17,20,22-23H,6-9,11,13-14H2,1-2H3,(H,28,33,34).
What are the key properties of 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 489.58 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[1-(4,6-dimethyl-2-bicyclo[3.3.1]non-3-enyl)triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166794861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).