3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C25H26N4O2 — CID 129280472

About 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280472) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 129280472
• Molecular Formula: C25H26N4O2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.21
• IUPAC Name: 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccncc1NC[C@H]1NCCc2cc(N3CCCc4ccccc43)ccc21
• InChI: InChI=1S/C25H26N4O2/c30-25(31)21-10-11-26-15-22(21)28-16-23-20-8-7-19(14-18(20)9-12-27-23)29-13-3-5-17-4-1-2-6-24(17)29/h1-2,4,6-8,10-11,14-15,23,27-28H,3,5,9,12-13,16H2,(H,30,31)/t23-/m1/s1
• InChIKey: UPAQUCDEDUQERK-HSZRJFAPSA-N
• XLogP: 4.16
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280472) is 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@H]1NCCc2cc(N3CCCc4ccccc43)ccc21.

What is the InChIKey of 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is UPAQUCDEDUQERK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-25(31)21-10-11-26-15-22(21)28-16-23-20-8-7-19(14-18(20)9-12-27-23)29-13-3-5-17-4-1-2-6-24(17)29/h1-2,4,6-8,10-11,14-15,23,27-28H,3,5,9,12-13,16H2,(H,30,31)/t23-/m1/s1.

What are the key properties of 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).