2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone

C35H42FN4O3+ — CID 58408242

About 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone

2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone (PubChem CID 58408242) has the molecular formula C35H42FN4O3+ and a molecular weight of 585.74 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone
• PubChem CID: 58408242
• Molecular Formula: C35H42FN4O3+
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.32
• IUPAC Name: 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone
• SMILES: CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C(C)C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C35H41FN4O3/c1-5-42-33-17-23(18-34(43-6-2)35(33)24-7-11-27(36)12-8-24)21-39-16-15-28-25(9-13-30(28)39)20-32(41)26-10-14-31-29(19-26)37-38-40(31)22(3)4/h7-8,10-12,14,17-19,22,25,28,30H,5-6,9,13,15-16,20-21H2,1-4H3/p+1/t25?,28-,30+/m0/s1
• InChIKey: AEPMCMXBVYBPNX-GJBPYLBDSA-O
• XLogP: 6.07
• TPSA: 70.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone?

The IUPAC name of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone (CID 58408242) is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone.

What is the SMILES notation for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone?

The canonical SMILES for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone is CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C(C)C)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone?

The InChIKey is AEPMCMXBVYBPNX-GJBPYLBDSA-O. The full InChI is InChI=1S/C35H41FN4O3/c1-5-42-33-17-23(18-34(43-6-2)35(33)24-7-11-27(36)12-8-24)21-39-16-15-28-25(9-13-30(28)39)20-32(41)26-10-14-31-29(19-26)37-38-40(31)22(3)4/h7-8,10-12,14,17-19,22,25,28,30H,5-6,9,13,15-16,20-21H2,1-4H3/p+1/t25?,28-,30+/m0/s1.

What are the key properties of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone?

2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone has a molecular weight of 585.74 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-propan-2-ylbenzotriazol-5-yl)ethanone is sourced from PubChem (CID 58408242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).