[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone

C66H69N3O6 — CID 135015215

IUPAC[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone
SMILESCc1c(COc2ccc(C(=O)[C@@H]3CN(C)C[C@H]3c3ccccc3)cc2)c(C)c(COc2ccc(C(=O)[C@@H]3CN(C)C[C@H]3c3ccccc3)cc2)c(C)c1COc1ccc(C(=O)[C@@H]2CN(C)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C66H69N3O6/c1-43-61(40-73-52-28-22-49(23-29-52)64(70)58-37-67(4)34-55(58)46-16-10-7-11-17-46)44(2)63(42-75-54-32-26-51(27-33-54)66(72)60-39-69(6)36-57(60)48-20-14-9-15-21-48)45(3)62(43)41-74-53-30-24-50(25-31-53)65(71)59-38-68(5)35-56(59)47-18-12-8-13-19-47/h7-33,55-60H,34-42H2,1-6H3/t55-,56-,57-,58+,59+,60+/m0/s1
InChIKeyDAETZNJNJKLXLC-ZHKQGKBQSA-N
MW1000.29 g/mol
LogP11.93
Rot. Bonds18

About [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone

[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone (PubChem CID 135015215) has the molecular formula C66H69N3O6 and a molecular weight of 1000.29 g/mol. Its IUPAC name is [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone
PubChem CID135015215
Molecular FormulaC66H69N3O6
Molecular Weight1000.29 g/mol
Exact Mass999.52
IUPAC Name[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone
SMILESCc1c(COc2ccc(C(=O)[C@@H]3CN(C)C[C@H]3c3ccccc3)cc2)c(C)c(COc2ccc(C(=O)[C@@H]3CN(C)C[C@H]3c3ccccc3)cc2)c(C)c1COc1ccc(C(=O)[C@@H]2CN(C)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C66H69N3O6/c1-43-61(40-73-52-28-22-49(23-29-52)64(70)58-37-67(4)34-55(58)46-16-10-7-11-17-46)44(2)63(42-75-54-32-26-51(27-33-54)66(72)60-39-69(6)36-57(60)48-20-14-9-15-21-48)45(3)62(43)41-74-53-30-24-50(25-31-53)65(71)59-38-68(5)35-56(59)47-18-12-8-13-19-47/h7-33,55-60H,34-42H2,1-6H3/t55-,56-,57-,58+,59+,60+/m0/s1
InChIKeyDAETZNJNJKLXLC-ZHKQGKBQSA-N
XLogP11.93
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.29
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone with MolForge

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Related Compounds

6-[(2-phenylphenyl)methoxy]-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18794560
6-[(4-phenylphenyl)methoxy]-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18794662
6-[(3-phenylphenyl)methoxy]-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18794698
[4-[[3-[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[3-[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]-5-[[4-[(3R,4S)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methoxy]phenyl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone
CID 135015214
[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone
CID 135015217
[4-[[3-[[4-[(3R,4S)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]-5-[[2,3,4,5,6-pentakis[[3-[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]-5-[[4-[(3R,4S)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methoxy]phenyl]-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methanone
CID 135015218
3,4-Dihydro-6-[[4-(1-methyletyl)phenyl]methoxy]-2-[2-(4-phenyl-1-piperidinyl)ethyl]-1(2H)-naphthalenone
CID 18794607
[6-Methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19362248
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-[1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 20368267
[2-[4-[(2-Methylpropan-2-yl)oxy]phenyl]naphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 20491202
[2-(4-Propan-2-yloxyphenyl)naphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 20491218
[2-(4-Propoxyphenyl)naphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 20491228

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone?
The IUPAC name of [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone (CID 135015215) is [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone.
What is the SMILES notation for [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone?
The canonical SMILES for [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone is Cc1c(COc2ccc(C(=O)[C@@H]3CN(C)C[C@H]3c3ccccc3)cc2)c(C)c(COc2ccc(C(=O)[C@@H]3CN(C)C[C@H]3c3ccccc3)cc2)c(C)c1COc1ccc(C(=O)[C@@H]2CN(C)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone?
The InChIKey is DAETZNJNJKLXLC-ZHKQGKBQSA-N. The full InChI is InChI=1S/C66H69N3O6/c1-43-61(40-73-52-28-22-49(23-29-52)64(70)58-37-67(4)34-55(58)46-16-10-7-11-17-46)44(2)63(42-75-54-32-26-51(27-33-54)66(72)60-39-69(6)36-57(60)48-20-14-9-15-21-48)45(3)62(43)41-74-53-30-24-50(25-31-53)65(71)59-38-68(5)35-56(59)47-18-12-8-13-19-47/h7-33,55-60H,34-42H2,1-6H3/t55-,56-,57-,58+,59+,60+/m0/s1.
What are the key properties of [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone?
[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone has a molecular weight of 1000.29 g/mol, XLogP of 11.93, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,4,6-trimethyl-3,5-bis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone is sourced from PubChem (CID 135015215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).