1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C27H33NO3 — CID 66852595

IUPAC1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCCc3ccccc3)ccc21
InChIInChI=1S/C27H33NO3/c1-20-23(17-28-18-24(19-28)27(29)30)12-11-22-16-25(13-14-26(20)22)31-15-7-3-6-10-21-8-4-2-5-9-21/h2,4-5,8-9,13-14,16,24H,3,6-7,10-12,15,17-19H2,1H3,(H,29,30)
InChIKeyYQSYHFZEMDWCQJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.21
Rot. Bonds10

About 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 66852595) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID66852595
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCCc3ccccc3)ccc21
InChIInChI=1S/C27H33NO3/c1-20-23(17-28-18-24(19-28)27(29)30)12-11-22-16-25(13-14-26(20)22)31-15-7-3-6-10-21-8-4-2-5-9-21/h2,4-5,8-9,13-14,16,24H,3,6-7,10-12,15,17-19H2,1H3,(H,29,30)
InChIKeyYQSYHFZEMDWCQJ-UHFFFAOYSA-N
XLogP5.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66854292
1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57404009
1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66853403
1-[[6-[3-(3,4-dichlorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121161
1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57395261
1-[[6-[3-(2-chloro-3,6-difluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121409
1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121425
1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 87179922
1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66852900
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597
1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 68681039

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 66852595) is 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCCc3ccccc3)ccc21.
What is the InChIKey of 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YQSYHFZEMDWCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-20-23(17-28-18-24(19-28)27(29)30)12-11-22-16-25(13-14-26(20)22)31-15-7-3-6-10-21-8-4-2-5-9-21/h2,4-5,8-9,13-14,16,24H,3,6-7,10-12,15,17-19H2,1H3,(H,29,30).
What are the key properties of 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 419.57 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 66852595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).