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

C30H38N4O3 — CID 4198841

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

3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea (PubChem CID 4198841) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
• PubChem CID: 4198841
• Molecular Formula: C30H38N4O3
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.29
• IUPAC Name: 3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
• SMILES: CCOc1ccc(NC(=O)N(CC(=O)N2CCn3cccc3C2c2ccc(C(C)C)cc2)C(C)C)cc1
• InChI: InChI=1S/C30H38N4O3/c1-6-37-26-15-13-25(14-16-26)31-30(36)34(22(4)5)20-28(35)33-19-18-32-17-7-8-27(32)29(33)24-11-9-23(10-12-24)21(2)3/h7-17,21-22,29H,6,18-20H2,1-5H3,(H,31,36)
• InChIKey: PEDPUFPUGNKYFZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea (CID 4198841) is 3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea.

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

The canonical SMILES for 3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea is CCOc1ccc(NC(=O)N(CC(=O)N2CCn3cccc3C2c2ccc(C(C)C)cc2)C(C)C)cc1.

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

The InChIKey is PEDPUFPUGNKYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-6-37-26-15-13-25(14-16-26)31-30(36)34(22(4)5)20-28(35)33-19-18-32-17-7-8-27(32)29(33)24-11-9-23(10-12-24)21(2)3/h7-17,21-22,29H,6,18-20H2,1-5H3,(H,31,36).

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

3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea has a molecular weight of 502.66 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 4198841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).