3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C20H24N2O4 — CID 123405487

IUPAC3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC=C(C=CCC1COc2cccnc2O1)CN1CC2C(C1)C2C(=O)O
InChIInChI=1S/C20H24N2O4/c1-2-13(9-22-10-15-16(11-22)18(15)20(23)24)5-3-6-14-12-25-17-7-4-8-21-19(17)26-14/h2-5,7-8,14-16,18H,6,9-12H2,1H3,(H,23,24)
InChIKeyZSJPAFQPRMYWDP-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.38
Rot. Bonds6

About 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 123405487) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID123405487
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC=C(C=CCC1COc2cccnc2O1)CN1CC2C(C1)C2C(=O)O
InChIInChI=1S/C20H24N2O4/c1-2-13(9-22-10-15-16(11-22)18(15)20(23)24)5-3-6-14-12-25-17-7-4-8-21-19(17)26-14/h2-5,7-8,14-16,18H,6,9-12H2,1H3,(H,23,24)
InChIKeyZSJPAFQPRMYWDP-UHFFFAOYSA-N
XLogP2.38
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;hydrochloride
CID 119032041
2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid
CID 22020969
[1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine
CID 129168583
4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
CID 78164220
1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)ethyl]-4,4-dimethylpiperidine-2,6-dione
CID 139626486
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
3-[[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 129107590
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
[(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
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
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
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid
CID 138003749

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 123405487) is 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC=C(C=CCC1COc2cccnc2O1)CN1CC2C(C1)C2C(=O)O.
What is the InChIKey of 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is ZSJPAFQPRMYWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-13(9-22-10-15-16(11-22)18(15)20(23)24)5-3-6-14-12-25-17-7-4-8-21-19(17)26-14/h2-5,7-8,14-16,18H,6,9-12H2,1H3,(H,23,24).
What are the key properties of 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 123405487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).