6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C29H36ClFN4O5S — CID 59134175

About 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59134175) has the molecular formula C29H36ClFN4O5S and a molecular weight of 607.15 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• PubChem CID: 59134175
• Molecular Formula: C29H36ClFN4O5S
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.21
• IUPAC Name: 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
• SMILES: COc1ccc(F)cc1S(=O)(=O)N1CC(N2CCCCC2)C(=O)N2C(Cc3ccc(Cl)cc3)C(=O)N(C(C)C)CC21
• InChI: InChI=1S/C29H36ClFN4O5S/c1-19(2)33-18-27-34(41(38,39)26-16-22(31)11-12-25(26)40-3)17-24(32-13-5-4-6-14-32)29(37)35(27)23(28(33)36)15-20-7-9-21(30)10-8-20/h7-12,16,19,23-24,27H,4-6,13-15,17-18H2,1-3H3
• InChIKey: ULARZWILGUFTTE-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.15
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The IUPAC name of 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59134175) is 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is COc1ccc(F)cc1S(=O)(=O)N1CC(N2CCCCC2)C(=O)N2C(Cc3ccc(Cl)cc3)C(=O)N(C(C)C)CC21.

What is the InChIKey of 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

The InChIKey is ULARZWILGUFTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN4O5S/c1-19(2)33-18-27-34(41(38,39)26-16-22(31)11-12-25(26)40-3)17-24(32-13-5-4-6-14-32)29(37)35(27)23(28(33)36)15-20-7-9-21(30)10-8-20/h7-12,16,19,23-24,27H,4-6,13-15,17-18H2,1-3H3.

What are the key properties of 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?

6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 607.15 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-piperidin-1-yl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59134175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).