1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate

C24H37NO5 — CID 91495870

IUPAC1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
SMILESCCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C(C)=CC2C1C
InChIInChI=1S/C24H37NO5/c1-5-6-10-13-29-17(4)30-19(26)11-8-7-9-12-25-23(27)21-18-14-15(2)20(16(18)3)22(21)24(25)28/h14,16-18,20,27-28H,5-13H2,1-4H3
InChIKeyYBRAYWHBPQRRGB-UHFFFAOYSA-N
MW419.56 g/mol
LogP5.33
Rot. Bonds12

About 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate

1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate (PubChem CID 91495870) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate.

Molecular Properties

Compound Name1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
PubChem CID91495870
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
SMILESCCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C(C)=CC2C1C
InChIInChI=1S/C24H37NO5/c1-5-6-10-13-29-17(4)30-19(26)11-8-7-9-12-25-23(27)21-18-14-15(2)20(16(18)3)22(21)24(25)28/h14,16-18,20,27-28H,5-13H2,1-4H3
InChIKeyYBRAYWHBPQRRGB-UHFFFAOYSA-N
XLogP5.33
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
4-Octyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54135007
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54165793
2-(3,5-Dihydroxy-1-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl 2-methylprop-2-enoate
CID 54315425
16-[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid
CID 54478932
[1-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 57081189
1-Butoxyethyl 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoate
CID 90815712
6-(3,5-Dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
CID 90818215
2-[3,5-Dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium
CID 90828852
1-Butoxyethyl 6-(3,5-dihydroxy-11-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-dien-4-yl)hexanoate
CID 90834173

Frequently Asked Questions

What is the IUPAC name of 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate?
The IUPAC name of 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate (CID 91495870) is 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate.
What is the SMILES notation for 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate?
The canonical SMILES for 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate is CCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C(C)=CC2C1C.
What is the InChIKey of 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate?
The InChIKey is YBRAYWHBPQRRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5/c1-5-6-10-13-29-17(4)30-19(26)11-8-7-9-12-25-23(27)21-18-14-15(2)20(16(18)3)22(21)24(25)28/h14,16-18,20,27-28H,5-13H2,1-4H3.
What are the key properties of 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate?
1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate has a molecular weight of 419.56 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxyethyl 6-(3,5-dihydroxy-8,10-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate is sourced from PubChem (CID 91495870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).