6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid

C16H21NO4 — CID 90818215

IUPAC6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
SMILESCC1C2C=CC1c1c2c(O)n(CCCCCC(=O)O)c1O
InChIInChI=1S/C16H21NO4/c1-9-10-6-7-11(9)14-13(10)15(20)17(16(14)21)8-4-2-3-5-12(18)19/h6-7,9-11,20-21H,2-5,8H2,1H3,(H,18,19)
InChIKeyXXOVUEKYXFFEBQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.93
Rot. Bonds6

About 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid

6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid (PubChem CID 90818215) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
PubChem CID90818215
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
SMILESCC1C2C=CC1c1c2c(O)n(CCCCCC(=O)O)c1O
InChIInChI=1S/C16H21NO4/c1-9-10-6-7-11(9)14-13(10)15(20)17(16(14)21)8-4-2-3-5-12(18)19/h6-7,9-11,20-21H,2-5,8H2,1H3,(H,18,19)
InChIKeyXXOVUEKYXFFEBQ-UHFFFAOYSA-N
XLogP2.93
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 53798661
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2,2,2-trifluoroacetate
CID 91544062
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
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
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
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
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
3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-carbonitrile
CID 53807520

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid?
The IUPAC name of 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid (CID 90818215) is 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid.
What is the SMILES notation for 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid?
The canonical SMILES for 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid is CC1C2C=CC1c1c2c(O)n(CCCCCC(=O)O)c1O.
What is the InChIKey of 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid?
The InChIKey is XXOVUEKYXFFEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9-10-6-7-11(9)14-13(10)15(20)17(16(14)21)8-4-2-3-5-12(18)19/h6-7,9-11,20-21H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid?
6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid is sourced from PubChem (CID 90818215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).