3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane

C31H38N6O3 — CID 171090602

About 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane

3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane (PubChem CID 171090602) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane.

Molecular Properties

• Compound Name: 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane
• PubChem CID: 171090602
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane
• SMILES: CC.Cc1cc2c(N)nccc2c(C)c1CN/C(N)=C/C(=C\N)OCc1ccc(Oc2cccn(C)c2=O)cc1
• InChI: InChI=1S/C29H32N6O3.C2H6/c1-18-13-24-23(10-11-33-28(24)32)19(2)25(18)16-34-27(31)14-22(15-30)37-17-20-6-8-21(9-7-20)38-26-5-4-12-35(3)29(26)36;1-2/h4-15,34H,16-17,30-31H2,1-3H3,(H2,32,33);1-2H3/b22-15+,27-14+
• InChIKey: VYYMUTPKTCMOQM-GQOBEBOXSA-N
• XLogP: 4.86
• TPSA: 143.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane?

The IUPAC name of 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane (CID 171090602) is 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane.

What is the SMILES notation for 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane?

The canonical SMILES for 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane is CC.Cc1cc2c(N)nccc2c(C)c1CN/C(N)=C/C(=C\N)OCc1ccc(Oc2cccn(C)c2=O)cc1.

What is the InChIKey of 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane?

The InChIKey is VYYMUTPKTCMOQM-GQOBEBOXSA-N. The full InChI is InChI=1S/C29H32N6O3.C2H6/c1-18-13-24-23(10-11-33-28(24)32)19(2)25(18)16-34-27(31)14-22(15-30)37-17-20-6-8-21(9-7-20)38-26-5-4-12-35(3)29(26)36;1-2/h4-15,34H,16-17,30-31H2,1-3H3,(H2,32,33);1-2H3/b22-15+,27-14+;.

What are the key properties of 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane?

3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane has a molecular weight of 542.68 g/mol, XLogP of 4.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(1E,3E)-1,4-diamino-4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]buta-1,3-dien-2-yl]oxymethyl]phenoxy]-1-methylpyridin-2-one;ethane is sourced from PubChem (CID 171090602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).