3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

C27H26N2O3 — CID 147011700

About 3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 147011700) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 147011700
• Molecular Formula: C27H26N2O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.19
• IUPAC Name: 3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O)c1ccc2ccoc2c1
• InChI: InChI=1S/C27H26N2O3/c1-29(23-8-7-19-12-14-32-26(19)16-23)22-9-10-24-18(3-2-4-20(24)15-22)5-6-21-17-28-13-11-25(21)27(30)31/h7-18H,2-6H2,1H3,(H,30,31)/t18-/m0/s1
• InChIKey: ATZIDRDOVRXICM-SFHVURJKSA-N
• XLogP: 6.35
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 147011700) is 3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is CN(c1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O)c1ccc2ccoc2c1.

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

The InChIKey is ATZIDRDOVRXICM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-29(23-8-7-19-12-14-32-26(19)16-23)22-9-10-24-18(3-2-4-20(24)15-22)5-6-21-17-28-13-11-25(21)27(30)31/h7-18H,2-6H2,1H3,(H,30,31)/t18-/m0/s1.

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

3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 426.52 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-6-[1-benzofuran-6-yl(methyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147011700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).