3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C28H32N2O3 — CID 161055876

About 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 161055876) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 161055876
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CCCOc1ccc(-c2ccc3c(c2)CCN(C)[C@H]3CCc2cnccc2C(=O)O)c(C)c1
• InChI: InChI=1S/C28H32N2O3/c1-4-15-33-23-7-9-24(19(2)16-23)20-5-8-25-21(17-20)12-14-30(3)27(25)10-6-22-18-29-13-11-26(22)28(31)32/h5,7-9,11,13,16-18,27H,4,6,10,12,14-15H2,1-3H3,(H,31,32)/t27-/m0/s1
• InChIKey: UCSXDQHZOPOWKV-MHZLTWQESA-N
• XLogP: 5.71
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 161055876) is 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is CCCOc1ccc(-c2ccc3c(c2)CCN(C)[C@H]3CCc2cnccc2C(=O)O)c(C)c1.

What is the InChIKey of 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is UCSXDQHZOPOWKV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-15-33-23-7-9-24(19(2)16-23)20-5-8-25-21(17-20)12-14-30(3)27(25)10-6-22-18-29-13-11-26(22)28(31)32/h5,7-9,11,13,16-18,27H,4,6,10,12,14-15H2,1-3H3,(H,31,32)/t27-/m0/s1.

What are the key properties of 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 444.58 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-methyl-6-(2-methyl-4-propoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 161055876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).