1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C19H32N4O3 — CID 133132019

IUPAC1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESC[C@@H]1CN(C[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]2CO)C[C@H](C)O1
InChIInChI=1S/C19H32N4O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)19(25)5-3-4-16-6-20-21-7-16/h6-7,14-15,17-18,24H,3-5,8-13H2,1-2H3,(H,20,21)/t14-,15+,17-,18-/m0/s1
InChIKeyMDCSZABRYZJZKH-MVJTYMMSSA-N
MW364.49 g/mol
LogP0.91
Rot. Bonds7

About 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 133132019) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID133132019
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESC[C@@H]1CN(C[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]2CO)C[C@H](C)O1
InChIInChI=1S/C19H32N4O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)19(25)5-3-4-16-6-20-21-7-16/h6-7,14-15,17-18,24H,3-5,8-13H2,1-2H3,(H,20,21)/t14-,15+,17-,18-/m0/s1
InChIKeyMDCSZABRYZJZKH-MVJTYMMSSA-N
XLogP0.91
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72893376
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 133129660
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 133128111
3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 72929038
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 70761278
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56872537
1-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 156605308
5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one
CID 72919936
1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 133118880
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
(2R)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
CID 95555728

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 133132019) is 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is C[C@@H]1CN(C[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]2CO)C[C@H](C)O1.
What is the InChIKey of 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is MDCSZABRYZJZKH-MVJTYMMSSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)19(25)5-3-4-16-6-20-21-7-16/h6-7,14-15,17-18,24H,3-5,8-13H2,1-2H3,(H,20,21)/t14-,15+,17-,18-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 364.49 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 133132019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).