[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone

C24H32N2O3 — CID 70776785

IUPAC[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
SMILESCc1ccc(Cc2ccccc2C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)cc1
InChIInChI=1S/C24H32N2O3/c1-18-7-9-19(10-8-18)13-20-5-3-4-6-23(20)24(29)26-15-21(22(16-26)17-28)14-25(2)11-12-27/h3-10,21-22,27-28H,11-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyDYRYMHBEOWQLAY-FGZHOGPDSA-N
MW396.53 g/mol
LogP2.19
Rot. Bonds8

About [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone

[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone (PubChem CID 70776785) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
PubChem CID70776785
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
SMILESCc1ccc(Cc2ccccc2C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)cc1
InChIInChI=1S/C24H32N2O3/c1-18-7-9-19(10-8-18)13-20-5-3-4-6-23(20)24(29)26-15-21(22(16-26)17-28)14-25(2)11-12-27/h3-10,21-22,27-28H,11-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyDYRYMHBEOWQLAY-FGZHOGPDSA-N
XLogP2.19
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone (CID 70776785) is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone is Cc1ccc(Cc2ccccc2C(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)cc1.
What is the InChIKey of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
The InChIKey is DYRYMHBEOWQLAY-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-18-7-9-19(10-8-18)13-20-5-3-4-6-23(20)24(29)26-15-21(22(16-26)17-28)14-25(2)11-12-27/h3-10,21-22,27-28H,11-17H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone?
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone has a molecular weight of 396.53 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone is sourced from PubChem (CID 70776785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).