3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea

C29H36N4O3 — CID 4119078

About 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea

3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea (PubChem CID 4119078) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
• PubChem CID: 4119078
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
• SMILES: COCCN(CC(=O)N1CCn2cccc2C1c1ccc(C(C)C)cc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-22(2)24-11-13-25(14-12-24)28-26-10-7-15-31(26)16-17-33(28)27(34)21-32(18-19-36-3)29(35)30-20-23-8-5-4-6-9-23/h4-15,22,28H,16-21H2,1-3H3,(H,30,35)
• InChIKey: VQSWGPLHDFOXJJ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea?

The IUPAC name of 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea (CID 4119078) is 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea.

What is the SMILES notation for 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea?

The canonical SMILES for 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea is COCCN(CC(=O)N1CCn2cccc2C1c1ccc(C(C)C)cc1)C(=O)NCc1ccccc1.

What is the InChIKey of 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea?

The InChIKey is VQSWGPLHDFOXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-22(2)24-11-13-25(14-12-24)28-26-10-7-15-31(26)16-17-33(28)27(34)21-32(18-19-36-3)29(35)30-20-23-8-5-4-6-9-23/h4-15,22,28H,16-21H2,1-3H3,(H,30,35).

What are the key properties of 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea?

3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea has a molecular weight of 488.63 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-(2-methoxyethyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea is sourced from PubChem (CID 4119078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).