N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane

C27H38ClN3O5S — CID 170975160

About N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane

N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane (PubChem CID 170975160) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane
• PubChem CID: 170975160
• Molecular Formula: C27H38ClN3O5S
• Molecular Weight: 552.14 g/mol
• Exact Mass: 551.22
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane
• SMILES: CC.Cc1cc2n(c1C(=O)NCc1ccc(Cl)cc1)CCN(CC1(S(=O)C(C)(C)C(O)CO)CC1)C2=O
• InChI: InChI=1S/C25H32ClN3O5S.C2H6/c1-16-12-19-23(33)28(15-25(8-9-25)35(34)24(2,3)20(31)14-30)10-11-29(19)21(16)22(32)27-13-17-4-6-18(26)7-5-17;1-2/h4-7,12,20,30-31H,8-11,13-15H2,1-3H3,(H,27,32);1-2H3
• InChIKey: WRSIWVCRKFIVGS-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.14
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane (CID 170975160) is N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane is CC.Cc1cc2n(c1C(=O)NCc1ccc(Cl)cc1)CCN(CC1(S(=O)C(C)(C)C(O)CO)CC1)C2=O.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane?

The InChIKey is WRSIWVCRKFIVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5S.C2H6/c1-16-12-19-23(33)28(15-25(8-9-25)35(34)24(2,3)20(31)14-30)10-11-29(19)21(16)22(32)27-13-17-4-6-18(26)7-5-17;1-2/h4-7,12,20,30-31H,8-11,13-15H2,1-3H3,(H,27,32);1-2H3.

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane?

N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane has a molecular weight of 552.14 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-7-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide;ethane is sourced from PubChem (CID 170975160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).