3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate

C63H88N2O6 — CID 159092343

IUPAC3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(CN4CC(C5CCCC(C(=O)O)C5)C4)ccc3c2)CC1.COC(=O)C1CCCC(C2CN(Cc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)C2)C1
InChIInChI=1S/C32H45NO3.C31H43NO3/c1-32(2,3)28-11-14-29(15-12-28)36-30-13-10-24-16-22(8-9-25(24)18-30)19-33-20-27(21-33)23-6-5-7-26(17-23)31(34)35-4;1-31(2,3)27-10-13-28(14-11-27)35-29-12-9-23-15-21(7-8-24(23)17-29)18-32-19-26(20-32)22-5-4-6-25(16-22)30(33)34/h8-10,13,16,18,23,26-29H,5-7,11-12,14-15,17,19-21H2,1-4H3;7-9,12,15,17,22,25-28H,4-6,10-11,13-14,16,18-20H2,1-3H3,(H,33,34)
InChIKeyKCFLLJQTDFVTFI-UHFFFAOYSA-N
MW969.40 g/mol
LogP14.38
Rot. Bonds12

About 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate

3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate (PubChem CID 159092343) has the molecular formula C63H88N2O6 and a molecular weight of 969.40 g/mol. Its IUPAC name is 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
PubChem CID159092343
Molecular FormulaC63H88N2O6
Molecular Weight969.40 g/mol
Exact Mass968.66
IUPAC Name3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(CN4CC(C5CCCC(C(=O)O)C5)C4)ccc3c2)CC1.COC(=O)C1CCCC(C2CN(Cc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)C2)C1
InChIInChI=1S/C32H45NO3.C31H43NO3/c1-32(2,3)28-11-14-29(15-12-28)36-30-13-10-24-16-22(8-9-25(24)18-30)19-33-20-27(21-33)23-6-5-7-26(17-23)31(34)35-4;1-31(2,3)27-10-13-28(14-11-27)35-29-12-9-23-15-21(7-8-24(23)17-29)18-32-19-26(20-32)22-5-4-6-25(16-22)30(33)34/h8-10,13,16,18,23,26-29H,5-7,11-12,14-15,17,19-21H2,1-4H3;7-9,12,15,17,22,25-28H,4-6,10-11,13-14,16,18-20H2,1-3H3,(H,33,34)
InChIKeyKCFLLJQTDFVTFI-UHFFFAOYSA-N
XLogP14.38
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.40
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
CID 129407122
methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate
CID 123385958
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 70496927
4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate
CID 159428529
methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90051393
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid
CID 158052023
3-cyclohexyl-1-[[6-(4-ethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine
CID 154133558
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
CID 122471514
methyl 1-[[4-bromo-6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methyl]azetidine-3-carboxylate
CID 70498365

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate (CID 159092343) is 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate is CC(C)(C)C1CCC(Oc2ccc3cc(CN4CC(C5CCCC(C(=O)O)C5)C4)ccc3c2)CC1.COC(=O)C1CCCC(C2CN(Cc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)C2)C1.
What is the InChIKey of 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate?
The InChIKey is KCFLLJQTDFVTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO3.C31H43NO3/c1-32(2,3)28-11-14-29(15-12-28)36-30-13-10-24-16-22(8-9-25(24)18-30)19-33-20-27(21-33)23-6-5-7-26(17-23)31(34)35-4;1-31(2,3)27-10-13-28(14-11-27)35-29-12-9-23-15-21(7-8-24(23)17-29)18-32-19-26(20-32)22-5-4-6-25(16-22)30(33)34/h8-10,13,16,18,23,26-29H,5-7,11-12,14-15,17,19-21H2,1-4H3;7-9,12,15,17,22,25-28H,4-6,10-11,13-14,16,18-20H2,1-3H3,(H,33,34).
What are the key properties of 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate?
3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 969.40 g/mol, XLogP of 14.38, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159092343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).