(3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C31H37N3O5S — CID 130430314

About (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

(3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 130430314) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

• Compound Name: (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• PubChem CID: 130430314
• Molecular Formula: C31H37N3O5S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.25
• IUPAC Name: (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• SMILES: CCc1cccc(C2(Cc3nc(=O)c(OCc4ccccc4)c4n3C[C@H](CS(C)(=O)=O)N(C)C4=O)CCCC2)c1
• InChI: InChI=1S/C31H37N3O5S/c1-4-22-13-10-14-24(17-22)31(15-8-9-16-31)18-26-32-29(35)28(39-20-23-11-6-5-7-12-23)27-30(36)33(2)25(19-34(26)27)21-40(3,37)38/h5-7,10-14,17,25H,4,8-9,15-16,18-21H2,1-3H3/t25-/m1/s1
• InChIKey: NXMFOGIGJIQJTN-RUZDIDTESA-N
• XLogP: 3.94
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The IUPAC name of (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 130430314) is (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

What is the SMILES notation for (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The canonical SMILES for (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCc1cccc(C2(Cc3nc(=O)c(OCc4ccccc4)c4n3C[C@H](CS(C)(=O)=O)N(C)C4=O)CCCC2)c1.

What is the InChIKey of (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The InChIKey is NXMFOGIGJIQJTN-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-4-22-13-10-14-24(17-22)31(15-8-9-16-31)18-26-32-29(35)28(39-20-23-11-6-5-7-12-23)27-30(36)33(2)25(19-34(26)27)21-40(3,37)38/h5-7,10-14,17,25H,4,8-9,15-16,18-21H2,1-3H3/t25-/m1/s1.

What are the key properties of (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

(3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 563.72 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-3-(methylsulfonylmethyl)-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 130430314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).