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

C22H25N3O3 — CID 71737477

IUPAC1-[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
SMILESCC(=O)N1CC2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2C1
InChIInChI=1S/C22H25N3O3/c1-15(26)25-12-18-10-24(11-19(18)13-25)9-16-4-6-17(7-5-16)21-14-27-20-3-2-8-23-22(20)28-21/h2-8,18-19,21H,9-14H2,1H3/t18?,19?,21-/m1/s1
InChIKeyVXMBWJLKIBRQQM-GZNCHQMQSA-N
MW379.46 g/mol
LogP2.50
Rot. Bonds3

About 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

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 (PubChem CID 71737477) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71737477
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[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
SMILESCC(=O)N1CC2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2C1
InChIInChI=1S/C22H25N3O3/c1-15(26)25-12-18-10-24(11-19(18)13-25)9-16-4-6-17(7-5-16)21-14-27-20-3-2-8-23-22(20)28-21/h2-8,18-19,21H,9-14H2,1H3/t18?,19?,21-/m1/s1
InChIKeyVXMBWJLKIBRQQM-GZNCHQMQSA-N
XLogP2.50
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
CID 78164220
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
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
[(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
N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
CID 123345669
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
8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 66547109
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
potassium;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;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;hydride;methane
CID 157280220

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2C1.
What is the InChIKey of 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?
The InChIKey is VXMBWJLKIBRQQM-GZNCHQMQSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(26)25-12-18-10-24(11-19(18)13-25)9-16-4-6-17(7-5-16)21-14-27-20-3-2-8-23-22(20)28-21/h2-8,18-19,21H,9-14H2,1H3/t18?,19?,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 379.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71737477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).