4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide

C36H43N5O3 — CID 167572638

About 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide

4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide (PubChem CID 167572638) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
• PubChem CID: 167572638
• Molecular Formula: C36H43N5O3
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.34
• IUPAC Name: 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
• SMILES: Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(CCC(=O)CC4CCC(O)CC4)CC5)nc23)ccc1C(=O)N(C)C
• InChI: InChI=1S/C36H43N5O3/c1-22-16-26(18-27-21-41(14-12-30(22)27)13-11-29(43)17-24-5-8-28(42)9-6-24)33-20-38-35-34(39-33)32(19-37-35)25-7-10-31(23(2)15-25)36(44)40(3)4/h7,10,15-16,18-20,24,28,42H,5-6,8-9,11-14,17,21H2,1-4H3,(H,37,38)
• InChIKey: GCLYAXBKWRPDKG-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide (CID 167572638) is 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide.

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

The canonical SMILES for 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide is Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(CCC(=O)CC4CCC(O)CC4)CC5)nc23)ccc1C(=O)N(C)C.

What is the InChIKey of 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide?

The InChIKey is GCLYAXBKWRPDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-22-16-26(18-27-21-41(14-12-30(22)27)13-11-29(43)17-24-5-8-28(42)9-6-24)33-20-38-35-34(39-33)32(19-37-35)25-7-10-31(23(2)15-25)36(44)40(3)4/h7,10,15-16,18-20,24,28,42H,5-6,8-9,11-14,17,21H2,1-4H3,(H,37,38).

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

4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide has a molecular weight of 593.77 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-(4-hydroxycyclohexyl)-3-oxobutyl]-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 167572638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).