3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

C24H23Cl2N5O — CID 165154489

About 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine

3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (PubChem CID 165154489) has the molecular formula C24H23Cl2N5O and a molecular weight of 468.39 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
• PubChem CID: 165154489
• Molecular Formula: C24H23Cl2N5O
• Molecular Weight: 468.39 g/mol
• Exact Mass: 467.13
• IUPAC Name: 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
• SMILES: [C-]#[N+]c1ccc(Cl)c(C(C)Oc2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)c1Cl
• InChI: InChI=1S/C24H23Cl2N5O/c1-13-9-15(10-16-12-31(4)8-7-17(13)16)20-11-29-23(27)24(30-20)32-14(2)21-18(25)5-6-19(28-3)22(21)26/h5-6,9-11,14H,7-8,12H2,1-2,4H3,(H2,27,29)
• InChIKey: BKJBLISUJZETQI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 68.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.39
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine (CID 165154489) is 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine.

What is the SMILES notation for 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is [C-]#[N+]c1ccc(Cl)c(C(C)Oc2nc(-c3cc(C)c4c(c3)CN(C)CC4)cnc2N)c1Cl.

What is the InChIKey of 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

The InChIKey is BKJBLISUJZETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O/c1-13-9-15(10-16-12-31(4)8-7-17(13)16)20-11-29-23(27)24(30-20)32-14(2)21-18(25)5-6-19(28-3)22(21)26/h5-6,9-11,14H,7-8,12H2,1-2,4H3,(H2,27,29).

What are the key properties of 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine?

3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine has a molecular weight of 468.39 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-isocyanophenyl)ethoxy]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine is sourced from PubChem (CID 165154489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).