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

C21H31NO5 — CID 123834819

IUPAC1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
SMILESCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C21H31NO5/c1-3-4-12-26-14(2)27-17(23)8-6-5-7-11-22-20(24)18-15-9-10-16(13-15)19(18)21(22)25/h9-10,14-16,24-25H,3-8,11-13H2,1-2H3
InChIKeyCMKVOHOIALUHGI-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.31
Rot. Bonds11

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

1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate (PubChem CID 123834819) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate.

Molecular Properties

Compound Name1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
PubChem CID123834819
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate
SMILESCCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C21H31NO5/c1-3-4-12-26-14(2)27-17(23)8-6-5-7-11-22-20(24)18-15-9-10-16(13-15)19(18)21(22)25/h9-10,14-16,24-25H,3-8,11-13H2,1-2H3
InChIKeyCMKVOHOIALUHGI-UHFFFAOYSA-N
XLogP4.31
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.31
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

2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53751710
4-[1-(2-Hydroxyethoxy)-5-methylhex-5-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53765582
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
4-Hepta-1,6-dien-4-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53835179
4-[5-(2-Hydroxyethoxy)-2-methylpent-1-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53863265
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
4-(6-Hydroxyhexa-1,4-dien-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53882726
4-(4-Methylpent-4-en-2-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53886569

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate?
The IUPAC name of 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate (CID 123834819) is 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate.
What is the SMILES notation for 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate?
The canonical SMILES for 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate is CCCCOC(C)OC(=O)CCCCCn1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate?
The InChIKey is CMKVOHOIALUHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-3-4-12-26-14(2)27-17(23)8-6-5-7-11-22-20(24)18-15-9-10-16(13-15)19(18)21(22)25/h9-10,14-16,24-25H,3-8,11-13H2,1-2H3.
What are the key properties of 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate?
1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate has a molecular weight of 377.48 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoate is sourced from PubChem (CID 123834819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).