1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C26H26N2O3 — CID 23121242

IUPAC1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc4cccnc4c3)ccc21
InChIInChI=1S/C26H26N2O3/c1-17-21(13-28-14-22(15-28)26(29)30)7-6-20-12-23(8-9-24(17)20)31-16-18-4-5-19-3-2-10-27-25(19)11-18/h2-5,8-12,22H,6-7,13-16H2,1H3,(H,29,30)
InChIKeyYVNFGWRREVTMKD-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.55
Rot. Bonds6

About 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 23121242) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID23121242
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc4cccnc4c3)ccc21
InChIInChI=1S/C26H26N2O3/c1-17-21(13-28-14-22(15-28)26(29)30)7-6-20-12-23(8-9-24(17)20)31-16-18-4-5-19-3-2-10-27-25(19)11-18/h2-5,8-12,22H,6-7,13-16H2,1H3,(H,29,30)
InChIKeyYVNFGWRREVTMKD-UHFFFAOYSA-N
XLogP4.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 23121242) is 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc4cccnc4c3)ccc21.
What is the InChIKey of 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YVNFGWRREVTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-21(13-28-14-22(15-28)26(29)30)7-6-20-12-23(8-9-24(17)20)31-16-18-4-5-19-3-2-10-27-25(19)11-18/h2-5,8-12,22H,6-7,13-16H2,1H3,(H,29,30).
What are the key properties of 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 23121242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).