2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol

C44H48N2O3 — CID 11331239

IUPAC2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol
SMILESCc1cc(C)c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c1CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H48N2O3/c1-32-29-33(2)39(31-46-28-16-26-41(46)44(49,36-21-11-5-12-22-36)37-23-13-6-14-24-37)42(47)38(32)30-45-27-15-25-40(45)43(48,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h3-14,17-24,29,40-41,47-49H,15-16,25-28,30-31H2,1-2H3/t40-,41-/m1/s1
InChIKeyUFPIMDJVKIMSMJ-GYOJGHLZSA-N
MW652.88 g/mol
LogP7.81
Rot. Bonds10

About 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol

2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol (PubChem CID 11331239) has the molecular formula C44H48N2O3 and a molecular weight of 652.88 g/mol. Its IUPAC name is 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol
PubChem CID11331239
Molecular FormulaC44H48N2O3
Molecular Weight652.88 g/mol
Exact Mass652.37
IUPAC Name2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol
SMILESCc1cc(C)c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c1CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H48N2O3/c1-32-29-33(2)39(31-46-28-16-26-41(46)44(49,36-21-11-5-12-22-36)37-23-13-6-14-24-37)42(47)38(32)30-45-27-15-25-40(45)43(48,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h3-14,17-24,29,40-41,47-49H,15-16,25-28,30-31H2,1-2H3/t40-,41-/m1/s1
InChIKeyUFPIMDJVKIMSMJ-GYOJGHLZSA-N
XLogP7.81
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[[3-hydroxy-4-[2-hydroxy-3-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]pyrrolidine-2-carboxylate
CID 44435557
(2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride
CID 24750066
2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 134954154
2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155921218
(S)-2-((2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(hydroxydi(naphthalen-1-yl)methyl)-4-methylphenol
CID 155921221
(S,S)-(+)-2,6-Bis[2-(hydroxydiphenylmethyl)-1-pyrrolidinyl-methyl]-4-methylphenol
CID 11308810
(S)-2,4-Di-tert-butyl-6-[[2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl]phenol
CID 11374851
2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 12189771
6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-2-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 124577873
2-[Phenyl(pyrrolidin-1-yl)methyl]naphthalen-1-ol
CID 287733
2,6-Bis[[(R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl]methyl]-4-methylphenol
CID 11296650
2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
CID 11308809

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol?
The IUPAC name of 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol (CID 11331239) is 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol.
What is the SMILES notation for 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol?
The canonical SMILES for 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol is Cc1cc(C)c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c1CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol?
The InChIKey is UFPIMDJVKIMSMJ-GYOJGHLZSA-N. The full InChI is InChI=1S/C44H48N2O3/c1-32-29-33(2)39(31-46-28-16-26-41(46)44(49,36-21-11-5-12-22-36)37-23-13-6-14-24-37)42(47)38(32)30-45-27-15-25-40(45)43(48,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h3-14,17-24,29,40-41,47-49H,15-16,25-28,30-31H2,1-2H3/t40-,41-/m1/s1.
What are the key properties of 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol?
2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol has a molecular weight of 652.88 g/mol, XLogP of 7.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethylphenol is sourced from PubChem (CID 11331239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).