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

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

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Related Compounds

8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90026524
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane
CID 144562278
8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027345
8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 73051838
[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
CID 147090783
8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90026757
8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 162568828
8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90025699
4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 162059372
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923

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).