N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide

C33H40N6O2 — CID 155457255

About N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide

N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide (PubChem CID 155457255) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide.

Molecular Properties

• Compound Name: N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide
• PubChem CID: 155457255
• Molecular Formula: C33H40N6O2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.32
• IUPAC Name: N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide
• SMILES: CCCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(CCN4CCOCC4)CC5)nc23)cc1
• InChI: InChI=1S/C33H40N6O2/c1-4-10-37(3)33(40)25-7-5-24(6-8-25)29-20-34-32-31(29)36-30(21-35-32)26-18-23(2)28-9-11-39(22-27(28)19-26)13-12-38-14-16-41-17-15-38/h5-8,18-21H,4,9-17,22H2,1-3H3,(H,34,35)
• InChIKey: FLMCSQLRZIJJAB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide (CID 155457255) is N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide.

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

The canonical SMILES for N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide is CCCN(C)C(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN(CCN4CCOCC4)CC5)nc23)cc1.

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

The InChIKey is FLMCSQLRZIJJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-4-10-37(3)33(40)25-7-5-24(6-8-25)29-20-34-32-31(29)36-30(21-35-32)26-18-23(2)28-9-11-39(22-27(28)19-26)13-12-38-14-16-41-17-15-38/h5-8,18-21H,4,9-17,22H2,1-3H3,(H,34,35).

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

N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide has a molecular weight of 552.72 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[2-[5-methyl-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-propylbenzamide is sourced from PubChem (CID 155457255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).