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

C30H35N5O2 — CID 155457312

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

4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide (PubChem CID 155457312) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
• PubChem CID: 155457312
• Molecular Formula: C30H35N5O2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.28
• IUPAC Name: 4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
• SMILES: Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(C)CC5)nc23)ccc1C(=O)N(C)CC(C)(C)O
• InChI: InChI=1S/C30H35N5O2/c1-18-12-21(13-22-16-34(5)10-9-23(18)22)26-15-32-28-27(33-26)25(14-31-28)20-7-8-24(19(2)11-20)29(36)35(6)17-30(3,4)37/h7-8,11-15,37H,9-10,16-17H2,1-6H3,(H,31,32)
• InChIKey: IOPPGVSPMIJGJC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide (CID 155457312) is 4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide.

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

The canonical SMILES for 4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide is Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(C)CC5)nc23)ccc1C(=O)N(C)CC(C)(C)O.

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

The InChIKey is IOPPGVSPMIJGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-18-12-21(13-22-16-34(5)10-9-23(18)22)26-15-32-28-27(33-26)25(14-31-28)20-7-8-24(19(2)11-20)29(36)35(6)17-30(3,4)37/h7-8,11-15,37H,9-10,16-17H2,1-6H3,(H,31,32).

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

4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide has a molecular weight of 497.64 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide is sourced from PubChem (CID 155457312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).