2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone

C32H36FN4O3+ — CID 58408185

IUPAC2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H35FN4O3/c1-4-40-31-16-20(15-30(39-3)32(31)21-5-9-24(33)10-6-21)19-37-14-13-25-22(7-11-27(25)37)18-29(38)23-8-12-28-26(17-23)34-35-36(28)2/h5-6,8-10,12,15-17,22,25,27H,4,7,11,13-14,18-19H2,1-3H3/p+1/t22?,25-,27+/m0/s1
InChIKeyMLNCGMSWEVSIBO-SNHWACLSSA-O
MW543.66 g/mol
LogP4.64
Rot. Bonds9

About 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone

2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone (PubChem CID 58408185) has the molecular formula C32H36FN4O3+ and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
PubChem CID58408185
Molecular FormulaC32H36FN4O3+
Molecular Weight543.66 g/mol
Exact Mass543.28
IUPAC Name2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H35FN4O3/c1-4-40-31-16-20(15-30(39-3)32(31)21-5-9-24(33)10-6-21)19-37-14-13-25-22(7-11-27(25)37)18-29(38)23-8-12-28-26(17-23)34-35-36(28)2/h5-6,8-10,12,15-17,22,25,27H,4,7,11,13-14,18-19H2,1-3H3/p+1/t22?,25-,27+/m0/s1
InChIKeyMLNCGMSWEVSIBO-SNHWACLSSA-O
XLogP4.64
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone with MolForge

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Related Compounds

2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
CID 58408122
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone
CID 58408187
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]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 58408196
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
N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 90243072
N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-propan-2-ylbenzotriazole-5-carboxamide
CID 90243082
N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-methylbenzotriazole-5-carboxamide
CID 90243083
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-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
CID 149222250
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-methylbenzotriazol-5-yl)ethanone
CID 160681415
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-(1H-indol-2-yl)ethanone
CID 161026849
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
CID 58408123
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
CID 58408186

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone (CID 58408185) is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone is CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4ccc5c(c4)nnn5C)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
The InChIKey is MLNCGMSWEVSIBO-SNHWACLSSA-O. The full InChI is InChI=1S/C32H35FN4O3/c1-4-40-31-16-20(15-30(39-3)32(31)21-5-9-24(33)10-6-21)19-37-14-13-25-22(7-11-27(25)37)18-29(38)23-8-12-28-26(17-23)34-35-36(28)2/h5-6,8-10,12,15-17,22,25,27H,4,7,11,13-14,18-19H2,1-3H3/p+1/t22?,25-,27+/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone?
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone has a molecular weight of 543.66 g/mol, XLogP of 4.64, 9 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-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone is sourced from PubChem (CID 58408185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).