1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone

C22H25N3O4 — CID 129107671

IUPAC1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC2CC[C@H]1CN2Cc1ccc([C@H]2COc3cccnc3O2)cc1
InChIInChI=1S/C22H25N3O4/c26-13-21(27)25-12-17-7-8-18(25)11-24(17)10-15-3-5-16(6-4-15)20-14-28-19-2-1-9-23-22(19)29-20/h1-6,9,17-18,20,26H,7-8,10-14H2/t17?,18-,20+/m0/s1
InChIKeyNWORNPKFWKWJNQ-AQCCAAQSSA-N
MW395.46 g/mol
LogP1.76
Rot. Bonds4

About 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone

1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone (PubChem CID 129107671) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone
PubChem CID129107671
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC2CC[C@H]1CN2Cc1ccc([C@H]2COc3cccnc3O2)cc1
InChIInChI=1S/C22H25N3O4/c26-13-21(27)25-12-17-7-8-18(25)11-24(17)10-15-3-5-16(6-4-15)20-14-28-19-2-1-9-23-22(19)29-20/h1-6,9,17-18,20,26H,7-8,10-14H2/t17?,18-,20+/m0/s1
InChIKeyNWORNPKFWKWJNQ-AQCCAAQSSA-N
XLogP1.76
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone with MolForge

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Related Compounds

N-[(1R,5R)-8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 71735245
4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
CID 78164220
1-[2-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 71737477
4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
CID 78164760
1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one
CID 157280221
[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 129094545
potassium;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone;hydride
CID 159497696
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 77136917
7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71736855
[4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate
CID 163869317
(8aR)-7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;methane
CID 157277766
1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 129107502

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone (CID 129107671) is 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone is O=C(CO)N1CC2CC[C@H]1CN2Cc1ccc([C@H]2COc3cccnc3O2)cc1.
What is the InChIKey of 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone?
The InChIKey is NWORNPKFWKWJNQ-AQCCAAQSSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-13-21(27)25-12-17-7-8-18(25)11-24(17)10-15-3-5-16(6-4-15)20-14-28-19-2-1-9-23-22(19)29-20/h1-6,9,17-18,20,26H,7-8,10-14H2/t17?,18-,20+/m0/s1.
What are the key properties of 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone?
1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone has a molecular weight of 395.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 129107671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).