1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone

C21H33N3O3 — CID 70762881

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C21H33N3O3/c1-17-4-6-20(7-5-17)27-16-21(26)24-13-18(19(14-24)15-25)12-23-9-3-8-22(2)10-11-23/h4-7,18-19,25H,3,8-16H2,1-2H3/t18-,19-/m1/s1
InChIKeyFBPLFMLCBOVKFG-RTBURBONSA-N
MW375.51 g/mol
LogP1.08
Rot. Bonds6

About 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 70762881) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID70762881
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C21H33N3O3/c1-17-4-6-20(7-5-17)27-16-21(26)24-13-18(19(14-24)15-25)12-23-9-3-8-22(2)10-11-23/h4-7,18-19,25H,3,8-16H2,1-2H3/t18-,19-/m1/s1
InChIKeyFBPLFMLCBOVKFG-RTBURBONSA-N
XLogP1.08
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 70736275
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
(3-ethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70777017
2-(3,4-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 70736532
[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 156603561
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70747047
1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 99721298
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824
(2,6-difluoro-3-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70720540
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 78084944

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 70762881) is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cc1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is FBPLFMLCBOVKFG-RTBURBONSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-17-4-6-20(7-5-17)27-16-21(26)24-13-18(19(14-24)15-25)12-23-9-3-8-22(2)10-11-23/h4-7,18-19,25H,3,8-16H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 375.51 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 70762881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).