6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol

C109H134BrN9O18S — CID 161140286

About 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol

6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol (PubChem CID 161140286) has the molecular formula C109H134BrN9O18S and a molecular weight of 1970.29 g/mol. Its IUPAC name is 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol.

Molecular Properties

• Compound Name: 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol
• PubChem CID: 161140286
• Molecular Formula: C109H134BrN9O18S
• Molecular Weight: 1970.29 g/mol
• Exact Mass: 1967.88
• IUPAC Name: 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol
• SMILES: CCN(CC)CC.CS(=O)(=O)OC1C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2C1.O=C(CBr)c1ccc(O)cn1.O=C(CN1C[C@H]2CC(Oc3ccccc3)C[C@H]2C1)c1ccc(O)cn1.O=C(OCc1ccccc1)N1C[C@H]2CC(Oc3ccccc3)C[C@H]2C1.Oc1ccc([C@@H](O)CN2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)nc1.Oc1ccccc1.c1ccc(OC2C[C@H]3CNC[C@H]3C2)cc1
• InChI: InChI=1S/C21H23NO3.C20H24N2O3.C20H22N2O3.C16H21NO5S.C13H17NO.C7H6BrNO2.C6H15N.C6H6O/c23-21(24-15-16-7-3-1-4-8-16)22-13-17-11-20(12-18(17)14-22)25-19-9-5-2-6-10-19;2*23-16-6-7-19(21-10-16)20(24)13-22-11-14-8-18(9-15(14)12-22)25-17-4-2-1-3-5-17;1-23(19,20)22-15-7-13-9-17(10-14(13)8-15)16(18)21-11-12-5-3-2-4-6-12;1-2-4-12(5-3-1)15-13-6-10-8-14-9-11(10)7-13;8-3-7(11)6-2-1-5(10)4-9-6;1-4-7(5-2)6-3;7-6-4-2-1-3-5-6/h1-10,17-18,20H,11-15H2;1-7,10,14-15,18,20,23-24H,8-9,11-13H2;1-7,10,14-15,18,23H,8-9,11-13H2;2-6,13-15H,7-11H2,1H3;1-5,10-11,13-14H,6-9H2;1-2,4,10H,3H2;4-6H2,1-3H3;1-5,7H/t17-,18+,20?;14-,15+,18?,20-;14-,15+,18?;13-,14+,15?;10-,11+,13?;;;/m.0....../s1
• InChIKey: UNIUDDMKLROCFD-BMMCDDAHSA-N
• XLogP: 17.66
• TPSA: 335.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1970.29
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol?

The IUPAC name of 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol (CID 161140286) is 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol.

What is the SMILES notation for 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol?

The canonical SMILES for 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol is CCN(CC)CC.CS(=O)(=O)OC1C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2C1.O=C(CBr)c1ccc(O)cn1.O=C(CN1C[C@H]2CC(Oc3ccccc3)C[C@H]2C1)c1ccc(O)cn1.O=C(OCc1ccccc1)N1C[C@H]2CC(Oc3ccccc3)C[C@H]2C1.Oc1ccc([C@@H](O)CN2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)nc1.Oc1ccccc1.c1ccc(OC2C[C@H]3CNC[C@H]3C2)cc1.

What is the InChIKey of 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol?

The InChIKey is UNIUDDMKLROCFD-BMMCDDAHSA-N. The full InChI is InChI=1S/C21H23NO3.C20H24N2O3.C20H22N2O3.C16H21NO5S.C13H17NO.C7H6BrNO2.C6H15N.C6H6O/c23-21(24-15-16-7-3-1-4-8-16)22-13-17-11-20(12-18(17)14-22)25-19-9-5-2-6-10-19;2*23-16-6-7-19(21-10-16)20(24)13-22-11-14-8-18(9-15(14)12-22)25-17-4-2-1-3-5-17;1-23(19,20)22-15-7-13-9-17(10-14(13)8-15)16(18)21-11-12-5-3-2-4-6-12;1-2-4-12(5-3-1)15-13-6-10-8-14-9-11(10)7-13;8-3-7(11)6-2-1-5(10)4-9-6;1-4-7(5-2)6-3;7-6-4-2-1-3-5-6/h1-10,17-18,20H,11-15H2;1-7,10,14-15,18,20,23-24H,8-9,11-13H2;1-7,10,14-15,18,23H,8-9,11-13H2;2-6,13-15H,7-11H2,1H3;1-5,10-11,13-14H,6-9H2;1-2,4,10H,3H2;4-6H2,1-3H3;1-5,7H/t17-,18+,20?;14-,15+,18?,20-;14-,15+,18?;13-,14+,15?;10-,11+,13?;;;/m.0....../s1.

What are the key properties of 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol?

6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol has a molecular weight of 1970.29 g/mol, XLogP of 17.66, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-2-[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;(3aS,6aR)-5-phenoxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;benzyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;benzyl (3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(5-hydroxy-2-pyridinyl)ethanone;N,N-diethylethanamine;phenol is sourced from PubChem (CID 161140286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).