9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane

C29H40ClNO3 — CID 144562278

IUPAC9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane
SMILESCC.CC1CCC(Oc2ccc3ccc(CN4C5CCCC4CC(C(=O)O)C5)cc3c2Cl)CC1
InChIInChI=1S/C27H34ClNO3.C2H6/c1-17-5-10-23(11-6-17)32-25-12-9-19-8-7-18(13-24(19)26(25)28)16-29-21-3-2-4-22(29)15-20(14-21)27(30)31;1-2/h7-9,12-13,17,20-23H,2-6,10-11,14-16H2,1H3,(H,30,31);1-2H3
InChIKeyVMILSOZKFRTFLJ-UHFFFAOYSA-N
MW486.10 g/mol
LogP7.69
Rot. Bonds5

About 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane

9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane (PubChem CID 144562278) has the molecular formula C29H40ClNO3 and a molecular weight of 486.10 g/mol. Its IUPAC name is 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane.

Molecular Properties

Compound Name9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane
PubChem CID144562278
Molecular FormulaC29H40ClNO3
Molecular Weight486.10 g/mol
Exact Mass485.27
IUPAC Name9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane
SMILESCC.CC1CCC(Oc2ccc3ccc(CN4C5CCCC4CC(C(=O)O)C5)cc3c2Cl)CC1
InChIInChI=1S/C27H34ClNO3.C2H6/c1-17-5-10-23(11-6-17)32-25-12-9-19-8-7-18(13-24(19)26(25)28)16-29-21-3-2-4-22(29)15-20(14-21)27(30)31;1-2/h7-9,12-13,17,20-23H,2-6,10-11,14-16H2,1H3,(H,30,31);1-2H3
InChIKeyVMILSOZKFRTFLJ-UHFFFAOYSA-N
XLogP7.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.10
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane with MolForge

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Related Compounds

8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027345
9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90037290
8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90026757
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90026524
(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 72725208
9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 73052950
9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025431
9-[[6-(3-bicyclo[3.1.0]hexanyloxy)-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051446
8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90025699
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267

Frequently Asked Questions

What is the IUPAC name of 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane?
The IUPAC name of 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane (CID 144562278) is 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane.
What is the SMILES notation for 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane?
The canonical SMILES for 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane is CC.CC1CCC(Oc2ccc3ccc(CN4C5CCCC4CC(C(=O)O)C5)cc3c2Cl)CC1.
What is the InChIKey of 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane?
The InChIKey is VMILSOZKFRTFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO3.C2H6/c1-17-5-10-23(11-6-17)32-25-12-9-19-8-7-18(13-24(19)26(25)28)16-29-21-3-2-4-22(29)15-20(14-21)27(30)31;1-2/h7-9,12-13,17,20-23H,2-6,10-11,14-16H2,1H3,(H,30,31);1-2H3.
What are the key properties of 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane?
9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane has a molecular weight of 486.10 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane is sourced from PubChem (CID 144562278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).