2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C₂₅H₃₁N₃O₅S — CID 159614059

About 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 159614059) has the molecular formula C₂₅H₃₁N₃O₅S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
• PubChem CID: 159614059
• Molecular Formula: C₂₅H₃₁N₃O₅S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.20
• IUPAC Name: 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2ccc3n(c2=O)CCN(CC2(S(=O)(=O)C(C)(C)C)CC2)C3=O)cc1
• InChI: InChI=1S/C25H31N3O5S/c1-17-5-7-18(8-6-17)15-26-21(29)19-9-10-20-23(31)27(13-14-28(20)22(19)30)16-25(11-12-25)34(32,33)24(2,3)4/h5-10H,11-16H2,1-4H3,(H,26,29)
• InChIKey: IUCZPROPFGRFHU-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 105.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The IUPAC name of 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 159614059) is 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The canonical SMILES for 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is Cc1ccc(CNC(=O)c2ccc3n(c2=O)CCN(CC2(S(=O)(=O)C(C)(C)C)CC2)C3=O)cc1.

What is the InChIKey of 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The InChIKey is IUCZPROPFGRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-17-5-7-18(8-6-17)15-26-21(29)19-9-10-20-23(31)27(13-14-28(20)22(19)30)16-25(11-12-25)34(32,33)24(2,3)4/h5-10H,11-16H2,1-4H3,(H,26,29).

What are the key properties of 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 159614059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159614059 — identifiers, structure, computed properties (public domain)

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