2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid

C17H23NO5 — CID 123139703

IUPAC2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Cn1c(O)c2c(c1O)[C@@H]1CC[C@H]2C1O
InChIInChI=1S/C17H23NO5/c19-14-10-5-6-11(14)13-12(10)15(20)18(16(13)21)7-8-3-1-2-4-9(8)17(22)23/h8-11,14,19-21H,1-7H2,(H,22,23)/t8?,9?,10-,11+,14?
InChIKeyUOPUADYVUMIXCS-UETZGGLUSA-N
MW321.37 g/mol
LogP2.13
Rot. Bonds3

About 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid

2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123139703) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID123139703
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Cn1c(O)c2c(c1O)[C@@H]1CC[C@H]2C1O
InChIInChI=1S/C17H23NO5/c19-14-10-5-6-11(14)13-12(10)15(20)18(16(13)21)7-8-3-1-2-4-9(8)17(22)23/h8-11,14,19-21H,1-7H2,(H,22,23)/t8?,9?,10-,11+,14?
InChIKeyUOPUADYVUMIXCS-UETZGGLUSA-N
XLogP2.13
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

5-[3-[4-Ethyl-2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53826635
5-[3-[4-Ethyl-2,5-dihydroxy-1-(3-hydroxypropyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53921504
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
4-(Cyclohexylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123235590
(1S,7R)-4-[[(1R,2R)-2-[[bis(2-hydroxyethyl)amino]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123321403
(1S,7R)-4-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123929560
2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
CID 123994938

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid (CID 123139703) is 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Cn1c(O)c2c(c1O)[C@@H]1CC[C@H]2C1O.
What is the InChIKey of 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UOPUADYVUMIXCS-UETZGGLUSA-N. The full InChI is InChI=1S/C17H23NO5/c19-14-10-5-6-11(14)13-12(10)15(20)18(16(13)21)7-8-3-1-2-4-9(8)17(22)23/h8-11,14,19-21H,1-7H2,(H,22,23)/t8?,9?,10-,11+,14?.
What are the key properties of 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid?
2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,7R)-3,5,10-trihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123139703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).