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

C29H34N4O3 — CID 129280228

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

3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280228) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 129280228
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: 3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(C2CCOCC2)cc1)c1ccc2c(c1)CCN(C)[C@@H]2CNc1cnccc1C(=O)O
• InChI: InChI=1S/C29H34N4O3/c1-32-14-10-22-17-24(33(2)23-5-3-20(4-6-23)21-11-15-36-16-12-21)7-8-25(22)28(32)19-31-27-18-30-13-9-26(27)29(34)35/h3-9,13,17-18,21,28,31H,10-12,14-16,19H2,1-2H3,(H,34,35)/t28-/m1/s1
• InChIKey: RKANANZUWCJPQA-MUUNZHRXSA-N
• XLogP: 5.08
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280228) is 3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc(C2CCOCC2)cc1)c1ccc2c(c1)CCN(C)[C@@H]2CNc1cnccc1C(=O)O.

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

The InChIKey is RKANANZUWCJPQA-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-32-14-10-22-17-24(33(2)23-5-3-20(4-6-23)21-11-15-36-16-12-21)7-8-25(22)28(32)19-31-27-18-30-13-9-26(27)29(34)35/h3-9,13,17-18,21,28,31H,10-12,14-16,19H2,1-2H3,(H,34,35)/t28-/m1/s1.

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

3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 486.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-2-methyl-6-[N-methyl-4-(oxan-4-yl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).