2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol

C43H46N2O3 — CID 134941705

IUPAC2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H46N2O3/c1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40?/m0/s1
InChIKeyNEOVWBNAXIBNRT-KLBOFATRSA-N
MW638.85 g/mol
LogP7.50
Rot. Bonds10

About 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol

2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 134941705) has the molecular formula C43H46N2O3 and a molecular weight of 638.85 g/mol. Its IUPAC name is 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
PubChem CID134941705
Molecular FormulaC43H46N2O3
Molecular Weight638.85 g/mol
Exact Mass638.35
IUPAC Name2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H46N2O3/c1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40?/m0/s1
InChIKeyNEOVWBNAXIBNRT-KLBOFATRSA-N
XLogP7.50
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 57.50
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

4,4'-[(Cyclohexylimino)bis(methylene)]bis(2,6-diisopropylphenol)
CID 5033649
2-[[Di(propan-2-yl)amino]methyl]-6-[3-[[di(propan-2-yl)amino]methyl]-4-hydroxy-5-prop-2-enylphenyl]-4-prop-2-enylphenol
CID 171352292
2-[4-Hydroxy-3-prop-2-enyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-prop-2-enyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 171355014
(2S)-1-[[2-Hydroxy-3-(trifluoromethyl)phenyl]methyl]-alpha,alpha-diphenyl-2-pyrrolidinemethanol
CID 52951201
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
2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2-(hydroxybis(4-methoxyphenyl)methyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155921219
(S)-2-((2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(hydroxydi(naphthalen-1-yl)methyl)-4-methylphenol
CID 155921221
p-(Diethyl amino)methylcalix[4]arene
CID 14158380
5,11,17,23-Tetrakis[[bis(prop-2-enyl)amino]methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 14158381
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (CID 134941705) is 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is Cc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The InChIKey is NEOVWBNAXIBNRT-KLBOFATRSA-N. The full InChI is InChI=1S/C43H46N2O3/c1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40?/m0/s1.
What are the key properties of 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 638.85 g/mol, XLogP of 7.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 134941705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).