cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid

C29H39NO3 — CID 129407122

IUPACcis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(Oc2ccc3cc(CN4CC([C@H]5CCC[C@@H](C(=O)O)C5)C4)ccc3c2)CC1
InChIInChI=1S/C29H39NO3/c1-29(2)12-10-26(11-13-29)33-27-9-8-22-14-20(6-7-23(22)16-27)17-30-18-25(19-30)21-4-3-5-24(15-21)28(31)32/h6-9,14,16,21,24-26H,3-5,10-13,15,17-19H2,1-2H3,(H,31,32)/t21-,24+/m0/s1
InChIKeyBHMIJMRUQFTWTA-XUZZJYLKSA-N
MW449.64 g/mol
LogP6.51
Rot. Bonds6

About cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 129407122) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID129407122
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Namecis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(Oc2ccc3cc(CN4CC([C@H]5CCC[C@@H](C(=O)O)C5)C4)ccc3c2)CC1
InChIInChI=1S/C29H39NO3/c1-29(2)12-10-26(11-13-29)33-27-9-8-22-14-20(6-7-23(22)16-27)17-30-18-25(19-30)21-4-3-5-24(15-21)28(31)32/h6-9,14,16,21,24-26H,3-5,10-13,15,17-19H2,1-2H3,(H,31,32)/t21-,24+/m0/s1
InChIKeyBHMIJMRUQFTWTA-XUZZJYLKSA-N
XLogP6.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine
CID 144562450
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
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113
3-cyclohexyl-1-[[6-(4-ethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine
CID 154133558
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
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
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
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
3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine
CID 141397915
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
CID 122471514
lithium;ethyl 1-[[6-(4-phenylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydroxide
CID 159998730

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid (CID 129407122) is cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid is CC1(C)CCC(Oc2ccc3cc(CN4CC([C@H]5CCC[C@@H](C(=O)O)C5)C4)ccc3c2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BHMIJMRUQFTWTA-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H39NO3/c1-29(2)12-10-26(11-13-29)33-27-9-8-22-14-20(6-7-23(22)16-27)17-30-18-25(19-30)21-4-3-5-24(15-21)28(31)32/h6-9,14,16,21,24-26H,3-5,10-13,15,17-19H2,1-2H3,(H,31,32)/t21-,24+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 449.64 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129407122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).