(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane

C71H86Cl4N2O6 — CID 159506726

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane
SMILESC.C=CC[C@@]1(CCOCc2ccc(OC)cc2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC)C1=O.C=CC[C@]1(CCOCc2ccc(OC)cc2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC)C1=O
InChIInChI=1S/2C35H41Cl2NO3.CH4/c2*1-5-19-35(20-21-41-24-25-11-17-31(40-4)18-12-25)23-32(27-9-8-10-29(37)22-27)33(26-13-15-28(36)16-14-26)38(34(35)39)30(6-2)7-3;/h2*5,8-18,22,30,32-33H,1,6-7,19-21,23-24H2,2-4H3;1H4/t32-,33-,35+;32-,33-,35-;/m11./s1
InChIKeyMABUPRQJBOGDQJ-OILVGGGNSA-N
MW1205.29 g/mol
LogP19.47
Rot. Bonds26

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane (PubChem CID 159506726) has the molecular formula C71H86Cl4N2O6 and a molecular weight of 1205.29 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane
PubChem CID159506726
Molecular FormulaC71H86Cl4N2O6
Molecular Weight1205.29 g/mol
Exact Mass1202.52
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane
SMILESC.C=CC[C@@]1(CCOCc2ccc(OC)cc2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC)C1=O.C=CC[C@]1(CCOCc2ccc(OC)cc2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC)C1=O
InChIInChI=1S/2C35H41Cl2NO3.CH4/c2*1-5-19-35(20-21-41-24-25-11-17-31(40-4)18-12-25)23-32(27-9-8-10-29(37)22-27)33(26-13-15-28(36)16-14-26)38(34(35)39)30(6-2)7-3;/h2*5,8-18,22,30,32-33H,1,6-7,19-21,23-24H2,2-4H3;1H4/t32-,33-,35+;32-,33-,35-;/m11./s1
InChIKeyMABUPRQJBOGDQJ-OILVGGGNSA-N
XLogP19.47
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.29
LogP ≤ 519.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane?
The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane (CID 159506726) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane.
What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane?
The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane is C.C=CC[C@@]1(CCOCc2ccc(OC)cc2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC)C1=O.C=CC[C@]1(CCOCc2ccc(OC)cc2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC)C1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane?
The InChIKey is MABUPRQJBOGDQJ-OILVGGGNSA-N. The full InChI is InChI=1S/2C35H41Cl2NO3.CH4/c2*1-5-19-35(20-21-41-24-25-11-17-31(40-4)18-12-25)23-32(27-9-8-10-29(37)22-27)33(26-13-15-28(36)16-14-26)38(34(35)39)30(6-2)7-3;/h2*5,8-18,22,30,32-33H,1,6-7,19-21,23-24H2,2-4H3;1H4/t32-,33-,35+;32-,33-,35-;/m11./s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane?
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane has a molecular weight of 1205.29 g/mol, XLogP of 19.47, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one;methane is sourced from PubChem (CID 159506726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).