1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C28H35NO2 — CID 23121185

IUPAC1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(CCc3ccc(CC(C)C)cc3)ccc21
InChIInChI=1S/C28H35NO2/c1-19(2)14-22-7-4-21(5-8-22)6-9-23-10-13-27-20(3)25(12-11-24(27)15-23)16-29-17-26(18-29)28(30)31/h4-5,7-8,10,13,15,19,26H,6,9,11-12,14,16-18H2,1-3H3,(H,30,31)
InChIKeyDAQOCCIAGRCHJY-UHFFFAOYSA-N
MW417.59 g/mol
LogP5.41
Rot. Bonds8

About 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 23121185) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID23121185
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(CCc3ccc(CC(C)C)cc3)ccc21
InChIInChI=1S/C28H35NO2/c1-19(2)14-22-7-4-21(5-8-22)6-9-23-10-13-27-20(3)25(12-11-24(27)15-23)16-29-17-26(18-29)28(30)31/h4-5,7-8,10,13,15,19,26H,6,9,11-12,14,16-18H2,1-3H3,(H,30,31)
InChIKeyDAQOCCIAGRCHJY-UHFFFAOYSA-N
XLogP5.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 23121185) is 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(CCc3ccc(CC(C)C)cc3)ccc21.
What is the InChIKey of 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DAQOCCIAGRCHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2/c1-19(2)14-22-7-4-21(5-8-22)6-9-23-10-13-27-20(3)25(12-11-24(27)15-23)16-29-17-26(18-29)28(30)31/h4-5,7-8,10,13,15,19,26H,6,9,11-12,14,16-18H2,1-3H3,(H,30,31).
What are the key properties of 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 417.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-6-[2-[4-(2-methylpropyl)phenyl]ethyl]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 23121185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).