(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C22H25Cl2NO3 — CID 118297724

IUPAC(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCOc1cccc(C2(O)C[C@H]3CN(CC(O)c4ccc(Cl)cc4Cl)C[C@H]3C2)c1
InChIInChI=1S/C22H25Cl2NO3/c1-28-18-4-2-3-16(7-18)22(27)9-14-11-25(12-15(14)10-22)13-21(26)19-6-5-17(23)8-20(19)24/h2-8,14-15,21,26-27H,9-13H2,1H3/t14-,15+,21?,22?
InChIKeyCPOVDNSVLDVVSG-BXBLUCELSA-N
MW422.35 g/mol
LogP4.26
Rot. Bonds5

About (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 118297724) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID118297724
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCOc1cccc(C2(O)C[C@H]3CN(CC(O)c4ccc(Cl)cc4Cl)C[C@H]3C2)c1
InChIInChI=1S/C22H25Cl2NO3/c1-28-18-4-2-3-16(7-18)22(27)9-14-11-25(12-15(14)10-22)13-21(26)19-6-5-17(23)8-20(19)24/h2-8,14-15,21,26-27H,9-13H2,1H3/t14-,15+,21?,22?
InChIKeyCPOVDNSVLDVVSG-BXBLUCELSA-N
XLogP4.26
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818586
(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687309
(3aS)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 135375272
ethane;3-hydroxy-3-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 143857791
1-(2,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pentan-1-ol
CID 11667808
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4-dichlorobenzene
CID 63444300
3-(3-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
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4-(3-chloro-4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-ol
CID 66764282
(1S)-1-(2,4-dichlorophenyl)-2-(1,2-dihydroimidazol-3-yl)ethanol
CID 86340265
(3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009037
1-(3-methoxyphenyl)-2-(3-methoxypyrrolidin-1-yl)ethanol
CID 103536862
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CID 61087695

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 118297724) is (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is COc1cccc(C2(O)C[C@H]3CN(CC(O)c4ccc(Cl)cc4Cl)C[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is CPOVDNSVLDVVSG-BXBLUCELSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-28-18-4-2-3-16(7-18)22(27)9-14-11-25(12-15(14)10-22)13-21(26)19-6-5-17(23)8-20(19)24/h2-8,14-15,21,26-27H,9-13H2,1H3/t14-,15+,21?,22?.
What are the key properties of (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 422.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 118297724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).