4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide

C32H38N6O3 — CID 155457595

About 4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide

4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (PubChem CID 155457595) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is 4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-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-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
• PubChem CID: 155457595
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: 4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)NCC(C)(C)O)C2
• InChI: InChI=1S/C32H38N6O3/c1-20-14-23(15-24-18-38(12-10-25(20)24)13-11-28(39)35-19-32(2,3)41)27-17-34-30-29(36-27)26(16-33-30)21-6-8-22(9-7-21)31(40)37(4)5/h6-9,14-17,41H,10-13,18-19H2,1-5H3,(H,33,34)(H,35,39)
• InChIKey: HAESRKHRFXIVPP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-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-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide (CID 155457595) is 4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-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-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-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-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)NCC(C)(C)O)C2.

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

The InChIKey is HAESRKHRFXIVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-20-14-23(15-24-18-38(12-10-25(20)24)13-11-28(39)35-19-32(2,3)41)27-17-34-30-29(36-27)26(16-33-30)21-6-8-22(9-7-21)31(40)37(4)5/h6-9,14-17,41H,10-13,18-19H2,1-5H3,(H,33,34)(H,35,39).

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

4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-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 554.70 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-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 155457595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).