3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

C23H27NO3 — CID 147505539

About 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147505539) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147505539
• Molecular Formula: C23H27NO3
• Molecular Weight: 365.47 g/mol
• Exact Mass: 365.20
• IUPAC Name: 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccncc1CCC1CCCc2cc(C3CCOCC3)ccc21
• InChI: InChI=1S/C23H27NO3/c25-23(26)22-8-11-24-15-20(22)5-4-17-2-1-3-19-14-18(6-7-21(17)19)16-9-12-27-13-10-16/h6-8,11,14-17H,1-5,9-10,12-13H2,(H,25,26)
• InChIKey: FIGKCCOECVHBSB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.47
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 147505539) is 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CCC1CCCc2cc(C3CCOCC3)ccc21.

What is the InChIKey of 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is FIGKCCOECVHBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c25-23(26)22-8-11-24-15-20(22)5-4-17-2-1-3-19-14-18(6-7-21(17)19)16-9-12-27-13-10-16/h6-8,11,14-17H,1-5,9-10,12-13H2,(H,25,26).

What are the key properties of 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 365.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147505539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).