1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea

C32H34N4O4 — CID 98439828

About 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea

1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea (PubChem CID 98439828) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
• PubChem CID: 98439828
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
• SMILES: COCCN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(Oc2ccccc2)c1)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C32H34N4O4/c1-24-9-6-11-26(21-24)33-32(38)35(19-20-39-2)23-30(37)36-18-17-34-16-8-15-29(34)31(36)25-10-7-14-28(22-25)40-27-12-4-3-5-13-27/h3-16,21-22,31H,17-20,23H2,1-2H3,(H,33,38)/t31-/m1/s1
• InChIKey: WIWJDYSYZSFCDK-WJOKGBTCSA-N
• XLogP: 5.70
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea (CID 98439828) is 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea.

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

The canonical SMILES for 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea is COCCN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(Oc2ccccc2)c1)C(=O)Nc1cccc(C)c1.

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

The InChIKey is WIWJDYSYZSFCDK-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-24-9-6-11-26(21-24)33-32(38)35(19-20-39-2)23-30(37)36-18-17-34-16-8-15-29(34)31(36)25-10-7-14-28(22-25)40-27-12-4-3-5-13-27/h3-16,21-22,31H,17-20,23H2,1-2H3,(H,33,38)/t31-/m1/s1.

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

1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea has a molecular weight of 538.65 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea is sourced from PubChem (CID 98439828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).