3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

C25H26N2O3 — CID 147871639

About 3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147871639) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147871639
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: 3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(O)cc1)c1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C25H26N2O3/c1-27(20-7-10-22(28)11-8-20)21-9-12-23-17(3-2-4-18(23)15-21)5-6-19-16-26-14-13-24(19)25(29)30/h7-17,28H,2-6H2,1H3,(H,29,30)/t17-/m0/s1
• InChIKey: HYSNYVQSMVXROC-KRWDZBQOSA-N
• XLogP: 5.31
• TPSA: 73.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 147871639) is 3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is CN(c1ccc(O)cc1)c1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O.

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

The InChIKey is HYSNYVQSMVXROC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-27(20-7-10-22(28)11-8-20)21-9-12-23-17(3-2-4-18(23)15-21)5-6-19-16-26-14-13-24(19)25(29)30/h7-17,28H,2-6H2,1H3,(H,29,30)/t17-/m0/s1.

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

3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-6-(4-hydroxy-N-methylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147871639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).