(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

C125H143N5O14S2 — CID 157202129

IUPAC(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCOC(CN1C[C@H]2CC(Oc3ccc(C)cc3)C[C@H]2C1)c1ccc(O)cc1.COC(CN1C[C@H]2CC(Oc3ccc(C)cc3)C[C@H]2C1)c1ccc(OCc2ccccc2)cc1.COc1ccc(SC2C[C@@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@H]3C2)cc1.Cc1ccc(OC2C[C@@H]3CN(CC(=O)c4ccc(OCc5ccccc5)cc4)C[C@@H]3C2)cc1.O=C(CN1C[C@H]2CC(Sc3ccccc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C30H35NO3.C29H31NO3.C23H29NO3.C22H25NO3S.C21H23NO2S/c1-22-8-12-28(13-9-22)34-29-16-25-18-31(19-26(25)17-29)20-30(32-2)24-10-14-27(15-11-24)33-21-23-6-4-3-5-7-23;1-21-7-11-27(12-8-21)33-28-15-24-17-30(18-25(24)16-28)19-29(31)23-9-13-26(14-10-23)32-20-22-5-3-2-4-6-22;1-16-3-9-21(10-4-16)27-22-11-18-13-24(14-19(18)12-22)15-23(26-2)17-5-7-20(25)8-6-17;1-26-19-6-8-20(9-7-19)27-21-10-16-12-23(13-17(16)11-21)14-22(25)15-2-4-18(24)5-3-15;23-18-8-6-15(7-9-18)21(24)14-22-12-16-10-20(11-17(16)13-22)25-19-4-2-1-3-5-19/h3-15,25-26,29-30H,16-21H2,1-2H3;2-14,24-25,28H,15-20H2,1H3;3-10,18-19,22-23,25H,11-15H2,1-2H3;2-9,16-17,21,24H,10-14H2,1H3;1-9,16-17,20,23H,10-14H2/t25-,26+,29?,30?;24-,25+,28?;18-,19+,22?,23?;16-,17+,21?;16-,17+,20?
InChIKeyAQXNDGFTDZISTE-KBSFHGGGSA-N
MW2003.67 g/mol
LogP23.94
Rot. Bonds34

About (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 157202129) has the molecular formula C125H143N5O14S2 and a molecular weight of 2003.67 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID157202129
Molecular FormulaC125H143N5O14S2
Molecular Weight2003.67 g/mol
Exact Mass2002.01
IUPAC Name(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCOC(CN1C[C@H]2CC(Oc3ccc(C)cc3)C[C@H]2C1)c1ccc(O)cc1.COC(CN1C[C@H]2CC(Oc3ccc(C)cc3)C[C@H]2C1)c1ccc(OCc2ccccc2)cc1.COc1ccc(SC2C[C@@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@H]3C2)cc1.Cc1ccc(OC2C[C@@H]3CN(CC(=O)c4ccc(OCc5ccccc5)cc4)C[C@@H]3C2)cc1.O=C(CN1C[C@H]2CC(Sc3ccccc3)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C30H35NO3.C29H31NO3.C23H29NO3.C22H25NO3S.C21H23NO2S/c1-22-8-12-28(13-9-22)34-29-16-25-18-31(19-26(25)17-29)20-30(32-2)24-10-14-27(15-11-24)33-21-23-6-4-3-5-7-23;1-21-7-11-27(12-8-21)33-28-15-24-17-30(18-25(24)16-28)19-29(31)23-9-13-26(14-10-23)32-20-22-5-3-2-4-6-22;1-16-3-9-21(10-4-16)27-22-11-18-13-24(14-19(18)12-22)15-23(26-2)17-5-7-20(25)8-6-17;1-26-19-6-8-20(9-7-19)27-21-10-16-12-23(13-17(16)11-21)14-22(25)15-2-4-18(24)5-3-15;23-18-8-6-15(7-9-18)21(24)14-22-12-16-10-20(11-17(16)13-22)25-19-4-2-1-3-5-19/h3-15,25-26,29-30H,16-21H2,1-2H3;2-14,24-25,28H,15-20H2,1H3;3-10,18-19,22-23,25H,11-15H2,1-2H3;2-9,16-17,21,24H,10-14H2,1H3;1-9,16-17,20,23H,10-14H2/t25-,26+,29?,30?;24-,25+,28?;18-,19+,22?,23?;16-,17+,21?;16-,17+,20?
InChIKeyAQXNDGFTDZISTE-KBSFHGGGSA-N
XLogP23.94
TPSA201.94 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.67
LogP ≤ 523.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone with MolForge

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Related Compounds

(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134450604
4-[2-[(3aS,6aR)-5-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;6-[2-[(3aS,6aR)-5-(2-fluorophenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;4-[2-[(3aS,6aR)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanol;4-[2-[(3aS,6aR)-5-(4-methylphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;4-[2-[(3aS,6aR)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 167664950
2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
CID 118981672
4-[2-[(3aR,6aS)-5-[(6-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;6-[2-[(3aS,6aR)-5-[(6-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol;2-[(3aS,6aR)-5-[(6-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;2-[(3aS,6aR)-5-[(6-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;6-[2-[(3aS,6aR)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol
CID 159370691
2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone
CID 134450555
4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane
CID 161329045
2-[(3aS)-5-(2-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 121247600
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
CID 123728742
2-(3-methylpiperidin-1-yl)-1-(4-phenylmethoxyphenyl)ethanone
CID 82051816
2-[(3aR,6aS)-5-(2-fluoro-5-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;2-[(3aS,6aR)-5-(2-fluoro-5-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;bis(2-[(3aR,6aS)-5-(2-fluoro-3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone);2-[(3aR,6aS)-5-(2-fluoro-4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone;2-[(3aS,6aR)-5-(2-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)ethanone;2-[(3aS,6aR)-5-(2-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(5-hydroxy-2-pyridinyl)ethanone
CID 167676608
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 157202129) is (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is COC(CN1C[C@H]2CC(Oc3ccc(C)cc3)C[C@H]2C1)c1ccc(O)cc1.COC(CN1C[C@H]2CC(Oc3ccc(C)cc3)C[C@H]2C1)c1ccc(OCc2ccccc2)cc1.COc1ccc(SC2C[C@@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@H]3C2)cc1.Cc1ccc(OC2C[C@@H]3CN(CC(=O)c4ccc(OCc5ccccc5)cc4)C[C@@H]3C2)cc1.O=C(CN1C[C@H]2CC(Sc3ccccc3)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is AQXNDGFTDZISTE-KBSFHGGGSA-N. The full InChI is InChI=1S/C30H35NO3.C29H31NO3.C23H29NO3.C22H25NO3S.C21H23NO2S/c1-22-8-12-28(13-9-22)34-29-16-25-18-31(19-26(25)17-29)20-30(32-2)24-10-14-27(15-11-24)33-21-23-6-4-3-5-7-23;1-21-7-11-27(12-8-21)33-28-15-24-17-30(18-25(24)16-28)19-29(31)23-9-13-26(14-10-23)32-20-22-5-3-2-4-6-22;1-16-3-9-21(10-4-16)27-22-11-18-13-24(14-19(18)12-22)15-23(26-2)17-5-7-20(25)8-6-17;1-26-19-6-8-20(9-7-19)27-21-10-16-12-23(13-17(16)11-21)14-22(25)15-2-4-18(24)5-3-15;23-18-8-6-15(7-9-18)21(24)14-22-12-16-10-20(11-17(16)13-22)25-19-4-2-1-3-5-19/h3-15,25-26,29-30H,16-21H2,1-2H3;2-14,24-25,28H,15-20H2,1H3;3-10,18-19,22-23,25H,11-15H2,1-2H3;2-9,16-17,21,24H,10-14H2,1H3;1-9,16-17,20,23H,10-14H2/t25-,26+,29?,30?;24-,25+,28?;18-,19+,22?,23?;16-,17+,21?;16-,17+,20?.
What are the key properties of (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 2003.67 g/mol, XLogP of 23.94, 34 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 157202129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).