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

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

2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 134938695) 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-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name	2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
PubChem CID	134938695
Molecular Formula	C43H46N2O3
Molecular Weight	638.85 g/mol
Exact Mass	638.35
IUPAC Name	2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILES	Cc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChI	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?/m1/s1
InChIKey	NEOVWBNAXIBNRT-IPVUVHESSA-N
XLogP	7.50
TPSA	67.17 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?

The IUPAC name of 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (CID 134938695) is 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-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-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?

The canonical SMILES for 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-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-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?

The InChIKey is NEOVWBNAXIBNRT-IPVUVHESSA-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?/m1/s1.

What are the key properties of 2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?

2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-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-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 134938695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).