9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C27H35NO3 — CID 90037290

IUPAC9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CCC(Oc2cccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc23)CC1
InChIInChI=1S/C27H35NO3/c1-18-8-11-24(12-9-18)31-26-7-2-4-20-14-19(10-13-25(20)26)17-28-22-5-3-6-23(28)16-21(15-22)27(29)30/h2,4,7,10,13-14,18,21-24H,3,5-6,8-9,11-12,15-17H2,1H3,(H,29,30)
InChIKeyRGMPXAIQZJPDCS-UHFFFAOYSA-N
MW421.58 g/mol
LogP6.01
Rot. Bonds5

About 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90037290) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID90037290
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CCC(Oc2cccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc23)CC1
InChIInChI=1S/C27H35NO3/c1-18-8-11-24(12-9-18)31-26-7-2-4-20-14-19(10-13-25(20)26)17-28-22-5-3-6-23(28)16-21(15-22)27(29)30/h2,4,7,10,13-14,18,21-24H,3,5-6,8-9,11-12,15-17H2,1H3,(H,29,30)
InChIKeyRGMPXAIQZJPDCS-UHFFFAOYSA-N
XLogP6.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Related Compounds

8-[[5-iodo-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90026757
9-[[8-chloro-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;ethane
CID 144562278
[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methanol
CID 90037244
9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 73052950
(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 72725208
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488
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
9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025431
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914

Frequently Asked Questions

What is the IUPAC name of 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90037290) is 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is CC1CCC(Oc2cccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc23)CC1.
What is the InChIKey of 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is RGMPXAIQZJPDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-18-8-11-24(12-9-18)31-26-7-2-4-20-14-19(10-13-25(20)26)17-28-22-5-3-6-23(28)16-21(15-22)27(29)30/h2,4,7,10,13-14,18,21-24H,3,5-6,8-9,11-12,15-17H2,1H3,(H,29,30).
What are the key properties of 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 421.58 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 90037290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).