N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide

C21H23N5O4S — CID 146073016

About N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide

N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide (PubChem CID 146073016) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide
• PubChem CID: 146073016
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide
• SMILES: Cc1noc([C@]23C[C@H](NC(=O)c4ccc5ccccc5n4)C[C@H]2CN(S(C)(=O)=O)C3)n1
• InChI: InChI=1S/C21H23N5O4S/c1-13-22-20(30-25-13)21-10-16(9-15(21)11-26(12-21)31(2,28)29)23-19(27)18-8-7-14-5-3-4-6-17(14)24-18/h3-8,15-16H,9-12H2,1-2H3,(H,23,27)/t15-,16+,21-/m0/s1
• InChIKey: ZIKSSTLNASFRNO-MRUHUIDDSA-N
• XLogP: 1.65
• TPSA: 118.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide?

The IUPAC name of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide (CID 146073016) is N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide is Cc1noc([C@]23C[C@H](NC(=O)c4ccc5ccccc5n4)C[C@H]2CN(S(C)(=O)=O)C3)n1.

What is the InChIKey of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide?

The InChIKey is ZIKSSTLNASFRNO-MRUHUIDDSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-22-20(30-25-13)21-10-16(9-15(21)11-26(12-21)31(2,28)29)23-19(27)18-8-7-14-5-3-4-6-17(14)24-18/h3-8,15-16H,9-12H2,1-2H3,(H,23,27)/t15-,16+,21-/m0/s1.

What are the key properties of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide?

N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide is sourced from PubChem (CID 146073016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).