8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C26H32INO3 — CID 90026757

IUPAC8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(CN4C5CCC4CC(C(=O)O)C5)ccc3c2I)CC1
InChIInChI=1S/C26H32INO3/c1-16-2-8-22(9-3-16)31-24-11-5-18-12-17(4-10-23(18)25(24)27)15-28-20-6-7-21(28)14-19(13-20)26(29)30/h4-5,10-12,16,19-22H,2-3,6-9,13-15H2,1H3,(H,29,30)
InChIKeyVMPOFSPIJNLTTA-UHFFFAOYSA-N
MW533.45 g/mol
LogP6.23
Rot. Bonds5

About 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90026757) has the molecular formula C26H32INO3 and a molecular weight of 533.45 g/mol. Its IUPAC name is 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90026757
Molecular FormulaC26H32INO3
Molecular Weight533.45 g/mol
Exact Mass533.14
IUPAC Name8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(CN4C5CCC4CC(C(=O)O)C5)ccc3c2I)CC1
InChIInChI=1S/C26H32INO3/c1-16-2-8-22(9-3-16)31-24-11-5-18-12-17(4-10-23(18)25(24)27)15-28-20-6-7-21(28)14-19(13-20)26(29)30/h4-5,10-12,16,19-22H,2-3,6-9,13-15H2,1H3,(H,29,30)
InChIKeyVMPOFSPIJNLTTA-UHFFFAOYSA-N
XLogP6.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90026757) is 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC1CCC(Oc2ccc3cc(CN4C5CCC4CC(C(=O)O)C5)ccc3c2I)CC1.
What is the InChIKey of 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is VMPOFSPIJNLTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32INO3/c1-16-2-8-22(9-3-16)31-24-11-5-18-12-17(4-10-23(18)25(24)27)15-28-20-6-7-21(28)14-19(13-20)26(29)30/h4-5,10-12,16,19-22H,2-3,6-9,13-15H2,1H3,(H,29,30).
What are the key properties of 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 533.45 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90026757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).