3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C60H70N6O4 — CID 157261868

About 3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 157261868) has the molecular formula C60H70N6O4 and a molecular weight of 939.26 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 157261868
• Molecular Formula: C60H70N6O4
• Molecular Weight: 939.26 g/mol
• Exact Mass: 938.55
• IUPAC Name: 3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(C2CCCCC2)cc1)c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.CN(c1ccc(C2CCCCC2)cc1)c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/2C30H35N3O2/c2*1-33(25-10-7-22(8-11-25)21-5-3-2-4-6-21)26-12-13-27-23(19-26)15-18-32-29(27)14-9-24-20-31-17-16-28(24)30(34)35/h2*7-8,10-13,16-17,19-21,29,32H,2-6,9,14-15,18H2,1H3,(H,34,35)/t2*29-/m10/s1
• InChIKey: AXOBPPLPATURCK-QMUMRZNJSA-N
• XLogP: 12.83
• TPSA: 130.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.26
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 157261868) is 3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is CN(c1ccc(C2CCCCC2)cc1)c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.CN(c1ccc(C2CCCCC2)cc1)c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O.

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

The InChIKey is AXOBPPLPATURCK-QMUMRZNJSA-N. The full InChI is InChI=1S/2C30H35N3O2/c2*1-33(25-10-7-22(8-11-25)21-5-3-2-4-6-21)26-12-13-27-23(19-26)15-18-32-29(27)14-9-24-20-31-17-16-28(24)30(34)35/h2*7-8,10-13,16-17,19-21,29,32H,2-6,9,14-15,18H2,1H3,(H,34,35)/t2*29-/m10/s1.

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

3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 939.26 g/mol, XLogP of 12.83, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(4-cyclohexyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157261868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).