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

C25H25N3O4 — CID 66852629

IUPAC1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3nc(-c4ccccc4)no3)ccc21
InChIInChI=1S/C25H25N3O4/c1-16-19(12-28-13-20(14-28)25(29)30)8-7-18-11-21(9-10-22(16)18)31-15-23-26-24(27-32-23)17-5-3-2-4-6-17/h2-6,9-11,20H,7-8,12-15H2,1H3,(H,29,30)
InChIKeyRKDUVRDTVUTKDB-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.05
Rot. Bonds7

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

1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 66852629) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID66852629
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3nc(-c4ccccc4)no3)ccc21
InChIInChI=1S/C25H25N3O4/c1-16-19(12-28-13-20(14-28)25(29)30)8-7-18-11-21(9-10-22(16)18)31-15-23-26-24(27-32-23)17-5-3-2-4-6-17/h2-6,9-11,20H,7-8,12-15H2,1H3,(H,29,30)
InChIKeyRKDUVRDTVUTKDB-UHFFFAOYSA-N
XLogP4.05
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 68681039
1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597
1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66854292
1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 66852595
1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57395261
1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999807
1-[[6-[(2-methoxy-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67194979
1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999694
1-[[6-[(2-methoxy-6-propyl-4-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999817
1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrate
CID 66694477
1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999824

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 66852629) is 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3nc(-c4ccccc4)no3)ccc21.
What is the InChIKey of 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RKDUVRDTVUTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16-19(12-28-13-20(14-28)25(29)30)8-7-18-11-21(9-10-22(16)18)31-15-23-26-24(27-32-23)17-5-3-2-4-6-17/h2-6,9-11,20H,7-8,12-15H2,1H3,(H,29,30).
What are the key properties of 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 66852629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).