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

C32H34N4O3 — CID 93115445

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

3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea (PubChem CID 93115445) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea
• PubChem CID: 93115445
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: 3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea
• SMILES: CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C32H34N4O3/c1-3-18-35(32(38)33-28-16-8-7-11-24(28)2)23-30(37)36-21-20-34-19-10-17-29(34)31(36)25-12-9-15-27(22-25)39-26-13-5-4-6-14-26/h4-17,19,22,31H,3,18,20-21,23H2,1-2H3,(H,33,38)/t31-/m0/s1
• InChIKey: CDYYPPTUMUPSEC-HKBQPEDESA-N
• XLogP: 6.46
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea (CID 93115445) is 3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea.

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

The canonical SMILES for 3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea is CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1C.

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

The InChIKey is CDYYPPTUMUPSEC-HKBQPEDESA-N. The full InChI is InChI=1S/C32H34N4O3/c1-3-18-35(32(38)33-28-16-8-7-11-24(28)2)23-30(37)36-21-20-34-19-10-17-29(34)31(36)25-12-9-15-27(22-25)39-26-13-5-4-6-14-26/h4-17,19,22,31H,3,18,20-21,23H2,1-2H3,(H,33,38)/t31-/m0/s1.

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

3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea has a molecular weight of 522.65 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea is sourced from PubChem (CID 93115445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).