4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C22H35NO2 — CID 54051880

IUPAC4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCCCCC(CC)Cn1c(O)c2c(c1O)C1(C(C)C)C=CC2(C)CC1
InChIInChI=1S/C22H35NO2/c1-6-8-9-16(7-2)14-23-19(24)17-18(20(23)25)22(15(3)4)12-10-21(17,5)11-13-22/h10,12,15-16,24-25H,6-9,11,13-14H2,1-5H3
InChIKeyLTLQQFJQBDFIKM-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.63
Rot. Bonds7

About 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 54051880) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID54051880
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCCCCC(CC)Cn1c(O)c2c(c1O)C1(C(C)C)C=CC2(C)CC1
InChIInChI=1S/C22H35NO2/c1-6-8-9-16(7-2)14-23-19(24)17-18(20(23)25)22(15(3)4)12-10-21(17,5)11-13-22/h10,12,15-16,24-25H,6-9,11,13-14H2,1-5H3
InChIKeyLTLQQFJQBDFIKM-UHFFFAOYSA-N
XLogP5.63
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol with MolForge

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Related Compounds

1-Methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 53724739
4-Azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 54009209
8-Methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90872933
2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53655842
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
2-(4-Bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53721158
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
4-(4-Bromobutyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 53746735

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 54051880) is 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is CCCCC(CC)Cn1c(O)c2c(c1O)C1(C(C)C)C=CC2(C)CC1.
What is the InChIKey of 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is LTLQQFJQBDFIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-6-8-9-16(7-2)14-23-19(24)17-18(20(23)25)22(15(3)4)12-10-21(17,5)11-13-22/h10,12,15-16,24-25H,6-9,11,13-14H2,1-5H3.
What are the key properties of 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 345.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54051880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).