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-dimethylbenzamide

C35H41N5O3 — CID 167590249

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-dimethylbenzamide

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-dimethylbenzamide (PubChem CID 167590249) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 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-dimethylbenzamide.

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-dimethylbenzamide
• PubChem CID: 167590249
• Molecular Formula: C35H41N5O3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.32
• 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-dimethylbenzamide
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)CC1CCC(O)CC1)C2
• InChI: InChI=1S/C35H41N5O3/c1-22-16-26(18-27-21-40(15-13-30(22)27)14-12-29(42)17-23-4-10-28(41)11-5-23)32-20-37-34-33(38-32)31(19-36-34)24-6-8-25(9-7-24)35(43)39(2)3/h6-9,16,18-20,23,28,41H,4-5,10-15,17,21H2,1-3H3,(H,36,37)
• InChIKey: JRNYQNVFHIGYRD-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.56
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-dimethylbenzamide?

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-dimethylbenzamide (CID 167590249) 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-dimethylbenzamide.

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-dimethylbenzamide?

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-dimethylbenzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3n2)cc2c1CCN(CCC(=O)CC1CCC(O)CC1)C2.

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-dimethylbenzamide?

The InChIKey is JRNYQNVFHIGYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-22-16-26(18-27-21-40(15-13-30(22)27)14-12-29(42)17-23-4-10-28(41)11-5-23)32-20-37-34-33(38-32)31(19-36-34)24-6-8-25(9-7-24)35(43)39(2)3/h6-9,16,18-20,23,28,41H,4-5,10-15,17,21H2,1-3H3,(H,36,37).

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-dimethylbenzamide?

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-dimethylbenzamide has a molecular weight of 579.75 g/mol, XLogP of 5.56, 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-dimethylbenzamide is sourced from PubChem (CID 167590249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).