2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine

C22H17N3O4 — CID 123308739

IUPAC2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine
SMILESC1=CC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)[nH]2)N=CC1
InChIInChI=1S/C22H17N3O4/c1-2-8-23-15(3-1)22-24-20(13-4-6-16-18(9-13)28-11-26-16)21(25-22)14-5-7-17-19(10-14)29-12-27-17/h1,3-10,15H,2,11-12H2,(H,24,25)
InChIKeyDKEWJUKCIFSXMH-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.27
Rot. Bonds3

About 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine

2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine (PubChem CID 123308739) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine.

Molecular Properties

Compound Name2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine
PubChem CID123308739
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine
SMILESC1=CC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)[nH]2)N=CC1
InChIInChI=1S/C22H17N3O4/c1-2-8-23-15(3-1)22-24-20(13-4-6-16-18(9-13)28-11-26-16)21(25-22)14-5-7-17-19(10-14)29-12-27-17/h1,3-10,15H,2,11-12H2,(H,24,25)
InChIKeyDKEWJUKCIFSXMH-UHFFFAOYSA-N
XLogP4.27
TPSA77.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine
CID 44607491
2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine
CID 142081730
2-[4-(1,3-benzodioxol-5-yl)-2-piperidin-3-yl-1H-imidazol-5-yl]pyridine
CID 141079478
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 142779159
2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
CID 59695647
4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
CID 146252856
2-[4-(1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]-6-cyclopropylpyridine
CID 141079495
3-(1,3-benzodioxol-5-yl)-1,2-thiazol-5-amine
CID 83910432
4-(1,3-benzodioxol-5-yl)-2-piperidin-4-yl-1,3-thiazole;hydrochloride
CID 120558243
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine?
The IUPAC name of 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine (CID 123308739) is 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine.
What is the SMILES notation for 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine?
The canonical SMILES for 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine is C1=CC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)[nH]2)N=CC1.
What is the InChIKey of 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine?
The InChIKey is DKEWJUKCIFSXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-2-8-23-15(3-1)22-24-20(13-4-6-16-18(9-13)28-11-26-16)21(25-22)14-5-7-17-19(10-14)29-12-27-17/h1,3-10,15H,2,11-12H2,(H,24,25).
What are the key properties of 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine?
2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine has a molecular weight of 387.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine is sourced from PubChem (CID 123308739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).