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

C24H25N3O4 — CID 176999807

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

1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 176999807) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 176999807
• Molecular Formula: C24H25N3O4
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.18
• IUPAC Name: 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1cnc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)cc1C#N
• InChI: InChI=1S/C24H25N3O4/c1-15-17(11-27-12-19(13-27)24(28)29)4-3-16-8-21(5-6-22(15)16)31-14-20-7-18(9-25)23(30-2)10-26-20/h5-8,10,19H,3-4,11-14H2,1-2H3,(H,28,29)
• InChIKey: HTWMFOPSRKLDHO-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 176999807) is 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is COc1cnc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)cc1C#N.

What is the InChIKey of 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is HTWMFOPSRKLDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-17(11-27-12-19(13-27)24(28)29)4-3-16-8-21(5-6-22(15)16)31-14-20-7-18(9-25)23(30-2)10-26-20/h5-8,10,19H,3-4,11-14H2,1-2H3,(H,28,29).

What are the key properties of 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176999807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).