1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea

C29H36N4O3 — CID 4126766

About 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea

1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea (PubChem CID 4126766) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea.

Molecular Properties

• Compound Name: 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea
• PubChem CID: 4126766
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea
• SMILES: CCCN(CC(=O)N1CCn2cccc2C1c1cccc(OC)c1)C(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H36N4O3/c1-5-15-32(29(35)30-24-13-11-22(12-14-24)21(2)3)20-27(34)33-18-17-31-16-7-10-26(31)28(33)23-8-6-9-25(19-23)36-4/h6-14,16,19,21,28H,5,15,17-18,20H2,1-4H3,(H,30,35)
• InChIKey: SKLQGSNATXCJLJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea?

The IUPAC name of 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea (CID 4126766) is 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea.

What is the SMILES notation for 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea?

The canonical SMILES for 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea is CCCN(CC(=O)N1CCn2cccc2C1c1cccc(OC)c1)C(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea?

The InChIKey is SKLQGSNATXCJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-5-15-32(29(35)30-24-13-11-22(12-14-24)21(2)3)20-27(34)33-18-17-31-16-7-10-26(31)28(33)23-8-6-9-25(19-23)36-4/h6-14,16,19,21,28H,5,15,17-18,20H2,1-4H3,(H,30,35).

What are the key properties of 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea?

1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea has a molecular weight of 488.63 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea is sourced from PubChem (CID 4126766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).