8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C27H32ClNO4 — CID 90025842

IUPAC8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCC1CCC(Oc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2Cl)CC1
InChIInChI=1S/C27H32ClNO4/c1-2-16-3-9-22(10-4-16)33-24-12-6-17-13-18(5-11-23(17)25(24)28)26(30)29-20-7-8-21(29)15-19(14-20)27(31)32/h5-6,11-13,16,19-22H,2-4,7-10,14-15H2,1H3,(H,31,32)
InChIKeyDUGRJMKLEVCGQX-UHFFFAOYSA-N
MW470.01 g/mol
LogP6.31
Rot. Bonds5

About 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90025842) has the molecular formula C27H32ClNO4 and a molecular weight of 470.01 g/mol. Its IUPAC name is 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90025842
Molecular FormulaC27H32ClNO4
Molecular Weight470.01 g/mol
Exact Mass469.20
IUPAC Name8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCC1CCC(Oc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2Cl)CC1
InChIInChI=1S/C27H32ClNO4/c1-2-16-3-9-22(10-4-16)33-24-12-6-17-13-18(5-11-23(17)25(24)28)26(30)29-20-7-8-21(29)15-19(14-20)27(31)32/h5-6,11-13,16,19-22H,2-4,7-10,14-15H2,1H3,(H,31,32)
InChIKeyDUGRJMKLEVCGQX-UHFFFAOYSA-N
XLogP6.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90025842) is 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CCC1CCC(Oc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2Cl)CC1.
What is the InChIKey of 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is DUGRJMKLEVCGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO4/c1-2-16-3-9-22(10-4-16)33-24-12-6-17-13-18(5-11-23(17)25(24)28)26(30)29-20-7-8-21(29)15-19(14-20)27(31)32/h5-6,11-13,16,19-22H,2-4,7-10,14-15H2,1H3,(H,31,32).
What are the key properties of 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 470.01 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90025842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).