1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea

C21H23BrN4O3 — CID 67992748

About 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea

1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea (PubChem CID 67992748) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea
• PubChem CID: 67992748
• Molecular Formula: C21H23BrN4O3
• Molecular Weight: 459.34 g/mol
• Exact Mass: 458.10
• IUPAC Name: 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea
• SMILES: O=C(Nc1ccccc1Br)Nc1cccc(C(=O)N2CCN3CCCC3C2)c1O
• InChI: InChI=1S/C21H23BrN4O3/c22-16-7-1-2-8-17(16)23-21(29)24-18-9-3-6-15(19(18)27)20(28)26-12-11-25-10-4-5-14(25)13-26/h1-3,6-9,14,27H,4-5,10-13H2,(H2,23,24,29)
• InChIKey: SYWUOZGAKHXRAL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.34
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea?

The IUPAC name of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea (CID 67992748) is 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea.

What is the SMILES notation for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea?

The canonical SMILES for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea is O=C(Nc1ccccc1Br)Nc1cccc(C(=O)N2CCN3CCCC3C2)c1O.

What is the InChIKey of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea?

The InChIKey is SYWUOZGAKHXRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c22-16-7-1-2-8-17(16)23-21(29)24-18-9-3-6-15(19(18)27)20(28)26-12-11-25-10-4-5-14(25)13-26/h1-3,6-9,14,27H,4-5,10-13H2,(H2,23,24,29).

What are the key properties of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea?

1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea has a molecular weight of 459.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-hydroxyphenyl]-3-(2-bromophenyl)urea is sourced from PubChem (CID 67992748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).