6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid

C16H19NO4 — CID 91027587

IUPAC6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23
InChIInChI=1S/C16H19NO4/c18-11(19)4-2-1-3-7-17-14(20)12-9-5-6-16(9)8-10(16)13(12)15(17)21/h5-6,9-10,20-21H,1-4,7-8H2,(H,18,19)
InChIKeyJHBAVXZATDOBHZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.68
Rot. Bonds6

About 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid

6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid (PubChem CID 91027587) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid.

Molecular Properties

Compound Name6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid
PubChem CID91027587
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23
InChIInChI=1S/C16H19NO4/c18-11(19)4-2-1-3-7-17-14(20)12-9-5-6-16(9)8-10(16)13(12)15(17)21/h5-6,9-10,20-21H,1-4,7-8H2,(H,18,19)
InChIKeyJHBAVXZATDOBHZ-UHFFFAOYSA-N
XLogP2.68
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.68
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

8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
1,4-Bis(prop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53849922
4-Cyclohexyl-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54175074
1-[(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54432709
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
6-(3-Cyclobut-2-en-1-yl-4-cyclopropyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 90831468
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
2-Amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
CID 90875925
4-Methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol
CID 91029295
6-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
CID 91166362

Frequently Asked Questions

What is the IUPAC name of 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid?
The IUPAC name of 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid (CID 91027587) is 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid.
What is the SMILES notation for 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid?
The canonical SMILES for 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid is O=C(O)CCCCCn1c(O)c2c(c1O)C1CC13C=CC23.
What is the InChIKey of 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid?
The InChIKey is JHBAVXZATDOBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-11(19)4-2-1-3-7-17-14(20)12-9-5-6-16(9)8-10(16)13(12)15(17)21/h5-6,9-10,20-21H,1-4,7-8H2,(H,18,19).
What are the key properties of 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid?
6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,11-dihydroxy-10-azatetracyclo[6.3.0.02,4.04,7]undeca-1(11),5,8-trien-10-yl)hexanoic acid is sourced from PubChem (CID 91027587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).