5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one

C27H30ClN3O4S — CID 91346628

About 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one

5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one (PubChem CID 91346628) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one.

Molecular Properties

• Compound Name: 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one
• PubChem CID: 91346628
• Molecular Formula: C27H30ClN3O4S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.16
• IUPAC Name: 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one
• SMILES: CNc1cc2c(n1C)CC(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O
• InChI: InChI=1S/C27H30ClN3O4S/c1-29-25-16-23-24(30(25)2)15-22(27(23)33)17-7-10-31(11-8-17)26(32)9-12-36(34,35)21-6-4-18-13-20(28)5-3-19(18)14-21/h3-6,13-14,16-17,22,29H,7-12,15H2,1-2H3
• InChIKey: OWGVEHVNNJHUPO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one?

The IUPAC name of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one (CID 91346628) is 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one.

What is the SMILES notation for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one?

The canonical SMILES for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one is CNc1cc2c(n1C)CC(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O.

What is the InChIKey of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one?

The InChIKey is OWGVEHVNNJHUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-29-25-16-23-24(30(25)2)15-22(27(23)33)17-7-10-31(11-8-17)26(32)9-12-36(34,35)21-6-4-18-13-20(28)5-3-19(18)14-21/h3-6,13-14,16-17,22,29H,7-12,15H2,1-2H3.

What are the key properties of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one?

5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one has a molecular weight of 528.07 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one is sourced from PubChem (CID 91346628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).