8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C28H36ClNO3 — CID 90026524

IUPAC8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCC(c1ccc2c(Cl)c(OC3CCC(C)CC3)ccc2c1)N1C2CCC1CC(C(=O)O)C2
InChIInChI=1S/C28H36ClNO3/c1-3-25(30-21-8-9-22(30)16-20(15-21)28(31)32)19-6-12-24-18(14-19)7-13-26(27(24)29)33-23-10-4-17(2)5-11-23/h6-7,12-14,17,20-23,25H,3-5,8-11,15-16H2,1-2H3,(H,31,32)
InChIKeyMIYCQVWVFKWDDL-UHFFFAOYSA-N
MW470.05 g/mol
LogP7.23
Rot. Bonds6

About 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90026524) has the molecular formula C28H36ClNO3 and a molecular weight of 470.05 g/mol. Its IUPAC name is 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90026524
Molecular FormulaC28H36ClNO3
Molecular Weight470.05 g/mol
Exact Mass469.24
IUPAC Name8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCC(c1ccc2c(Cl)c(OC3CCC(C)CC3)ccc2c1)N1C2CCC1CC(C(=O)O)C2
InChIInChI=1S/C28H36ClNO3/c1-3-25(30-21-8-9-22(30)16-20(15-21)28(31)32)19-6-12-24-18(14-19)7-13-26(27(24)29)33-23-10-4-17(2)5-11-23/h6-7,12-14,17,20-23,25H,3-5,8-11,15-16H2,1-2H3,(H,31,32)
InChIKeyMIYCQVWVFKWDDL-UHFFFAOYSA-N
XLogP7.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.05
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
8-[5-chloro-6-(4-ethylcyclohexyl)oxynaphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90025842
9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane
CID 144562278
8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 157283055
8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90026757
8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90025699
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
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propan-1-ol
CID 90032710
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025905
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510
8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027345

Frequently Asked Questions

What is the IUPAC name of 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90026524) is 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CCC(c1ccc2c(Cl)c(OC3CCC(C)CC3)ccc2c1)N1C2CCC1CC(C(=O)O)C2.
What is the InChIKey of 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is MIYCQVWVFKWDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClNO3/c1-3-25(30-21-8-9-22(30)16-20(15-21)28(31)32)19-6-12-24-18(14-19)7-13-26(27(24)29)33-23-10-4-17(2)5-11-23/h6-7,12-14,17,20-23,25H,3-5,8-11,15-16H2,1-2H3,(H,31,32).
What are the key properties of 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 470.05 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90026524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).