1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea

C23H35N7O3S — CID 74508904

About 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea

1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea (PubChem CID 74508904) has the molecular formula C23H35N7O3S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea
• PubChem CID: 74508904
• Molecular Formula: C23H35N7O3S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.25
• IUPAC Name: 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea
• SMILES: COCCNC(=S)NC1CC2C(=O)NCC(CCC(=O)N3CCN(c4ccccn4)CC3)N2C1
• InChI: InChI=1S/C23H35N7O3S/c1-33-13-8-25-23(34)27-17-14-19-22(32)26-15-18(30(19)16-17)5-6-21(31)29-11-9-28(10-12-29)20-4-2-3-7-24-20/h2-4,7,17-19H,5-6,8-16H2,1H3,(H,26,32)(H2,25,27,34)
• InChIKey: IJUOVYMWRJOISP-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea?

The IUPAC name of 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea (CID 74508904) is 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea.

What is the SMILES notation for 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea?

The canonical SMILES for 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea is COCCNC(=S)NC1CC2C(=O)NCC(CCC(=O)N3CCN(c4ccccn4)CC3)N2C1.

What is the InChIKey of 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea?

The InChIKey is IJUOVYMWRJOISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O3S/c1-33-13-8-25-23(34)27-17-14-19-22(32)26-15-18(30(19)16-17)5-6-21(31)29-11-9-28(10-12-29)20-4-2-3-7-24-20/h2-4,7,17-19H,5-6,8-16H2,1H3,(H,26,32)(H2,25,27,34).

What are the key properties of 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea?

1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea has a molecular weight of 489.65 g/mol, XLogP of -0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea is sourced from PubChem (CID 74508904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).