1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one

C20H31N3O3 — CID 133129660

IUPAC1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESC[C@@H]1CN(C[C@H]2CN(C(=O)CCc3cccnc3)C[C@H]2CO)C[C@H](C)O1
InChIInChI=1S/C20H31N3O3/c1-15-9-22(10-16(2)26-15)11-18-12-23(13-19(18)14-24)20(25)6-5-17-4-3-7-21-8-17/h3-4,7-8,15-16,18-19,24H,5-6,9-14H2,1-2H3/t15-,16+,18-,19-/m0/s1
InChIKeyVARJHDRIBBDIBX-NBMJBFSESA-N
MW361.49 g/mol
LogP1.19
Rot. Bonds6

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

1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 133129660) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID133129660
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESC[C@@H]1CN(C[C@H]2CN(C(=O)CCc3cccnc3)C[C@H]2CO)C[C@H](C)O1
InChIInChI=1S/C20H31N3O3/c1-15-9-22(10-16(2)26-15)11-18-12-23(13-19(18)14-24)20(25)6-5-17-4-3-7-21-8-17/h3-4,7-8,15-16,18-19,24H,5-6,9-14H2,1-2H3/t15-,16+,18-,19-/m0/s1
InChIKeyVARJHDRIBBDIBX-NBMJBFSESA-N
XLogP1.19
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 133118880
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
[(3S,4R)-4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133124516
3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 70721262
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
1-(2-pyrazin-2-ylmorpholin-4-yl)-3-pyridin-3-ylpropan-1-one
CID 127246248
1-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 156605308
1-(2,6-dimethylmorpholin-4-yl)-2-pyridin-3-yloxyethanone
CID 110487906
(5-chlorothiophen-2-yl)-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70779496

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]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 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) is 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-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]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one is C[C@@H]1CN(C[C@H]2CN(C(=O)CCc3cccnc3)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]-3-pyridin-3-ylpropan-1-one?
The InChIKey is VARJHDRIBBDIBX-NBMJBFSESA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-9-22(10-16(2)26-15)11-18-12-23(13-19(18)14-24)20(25)6-5-17-4-3-7-21-8-17/h3-4,7-8,15-16,18-19,24H,5-6,9-14H2,1-2H3/t15-,16+,18-,19-/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]-3-pyridin-3-ylpropan-1-one?
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 361.49 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 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]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 133129660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).