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

C28H33N3O2 — CID 158657991

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

3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 158657991) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 158657991
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: 3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CCCc1ccc(N(C)c2ccc3c(c2)CCN(C)[C@H]3CCc2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C28H33N3O2/c1-4-5-20-6-9-23(10-7-20)31(3)24-11-12-25-21(18-24)15-17-30(2)27(25)13-8-22-19-29-16-14-26(22)28(32)33/h6-7,9-12,14,16,18-19,27H,4-5,8,13,15,17H2,1-3H3,(H,32,33)/t27-/m0/s1
• InChIKey: IIRWSQRUULQBEY-MHZLTWQESA-N
• XLogP: 5.66
• TPSA: 56.67 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	443.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 158657991) is 3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is CCCc1ccc(N(C)c2ccc3c(c2)CCN(C)[C@H]3CCc2cnccc2C(=O)O)cc1.

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

The InChIKey is IIRWSQRUULQBEY-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33N3O2/c1-4-5-20-6-9-23(10-7-20)31(3)24-11-12-25-21(18-24)15-17-30(2)27(25)13-8-22-19-29-16-14-26(22)28(32)33/h6-7,9-12,14,16,18-19,27H,4-5,8,13,15,17H2,1-3H3,(H,32,33)/t27-/m0/s1.

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

3-[2-[(1S)-2-methyl-6-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 443.59 g/mol, XLogP of 5.66, 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-(N-methyl-4-propylanilino)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158657991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).