4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide

C32H37N5O3 — CID 167645849

About 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide

4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (PubChem CID 167645849) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
• PubChem CID: 167645849
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
• SMILES: COCCCC(=O)CCN1CCc2c(C)cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4n3)cc2C1
• InChI: InChI=1S/C32H37N5O3/c1-21-16-24(17-25-20-37(14-12-27(21)25)13-11-26(38)6-5-15-40-4)29-19-34-31-30(35-29)28(18-33-31)22-7-9-23(10-8-22)32(39)36(2)3/h7-10,16-19H,5-6,11-15,20H2,1-4H3,(H,33,34)
• InChIKey: KISXVCZXMBWUAV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (CID 167645849) is 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is COCCCC(=O)CCN1CCc2c(C)cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4n3)cc2C1.

What is the InChIKey of 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?

The InChIKey is KISXVCZXMBWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-21-16-24(17-25-20-37(14-12-27(21)25)13-11-26(38)6-5-15-40-4)29-19-34-31-30(35-29)28(18-33-31)22-7-9-23(10-8-22)32(39)36(2)3/h7-10,16-19H,5-6,11-15,20H2,1-4H3,(H,33,34).

What are the key properties of 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide?

4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide has a molecular weight of 539.68 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(6-methoxy-3-oxohexyl)-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 167645849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).