2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt

C23H25N3NaO6S — CID 66776693

IUPAC—
SMILESCc1c(OCC2OCC3(CC3)CO2)ccnc1CS(=O)c1nc2cc3c(cc2[nH]1)OCCO3.[Na]
InChIInChI=1S/C23H25N3O6S.Na/c1-14-17(24-5-2-18(14)30-10-21-31-12-23(3-4-23)13-32-21)11-33(27)22-25-15-8-19-20(9-16(15)26-22)29-7-6-28-19;/h2,5,8-9,21H,3-4,6-7,10-13H2,1H3,(H,25,26);
InChIKeyDNOPLMDVPHXKCZ-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.50
Rot. Bonds6

About 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt

2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt (PubChem CID 66776693) has the molecular formula C23H25N3NaO6S and a molecular weight of 494.53 g/mol.

Molecular Properties

Compound Name2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt
PubChem CID66776693
Molecular FormulaC23H25N3NaO6S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Name—
SMILESCc1c(OCC2OCC3(CC3)CO2)ccnc1CS(=O)c1nc2cc3c(cc2[nH]1)OCCO3.[Na]
InChIInChI=1S/C23H25N3O6S.Na/c1-14-17(24-5-2-18(14)30-10-21-31-12-23(3-4-23)13-32-21)11-33(27)22-25-15-8-19-20(9-16(15)26-22)29-7-6-28-19;/h2,5,8-9,21H,3-4,6-7,10-13H2,1H3,(H,25,26);
InChIKeyDNOPLMDVPHXKCZ-UHFFFAOYSA-N
XLogP2.50
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt with MolForge

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Launch Full Analysis

Related Compounds

sodium;2-[[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-fluoro-1H-benzimidazole;hydride
CID 173017449
2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt
CID 66776486
6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
CID 54231331
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 71232335
CID 143310474
CID 143310474
sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017431
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
CID 67620713
CID 67620713
C18H21N3NaO3S
CID 131849629
2-[[3-methyl-4-[2-(1,4,8-trioxaspiro[4.5]decan-3-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 24882995
sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017429
sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017534

Frequently Asked Questions

What is the IUPAC name of 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt?
The IUPAC name of 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt (CID 66776693) is not available.
What is the SMILES notation for 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt?
The canonical SMILES for 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt is Cc1c(OCC2OCC3(CC3)CO2)ccnc1CS(=O)c1nc2cc3c(cc2[nH]1)OCCO3.[Na].
What is the InChIKey of 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt?
The InChIKey is DNOPLMDVPHXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S.Na/c1-14-17(24-5-2-18(14)30-10-21-31-12-23(3-4-23)13-32-21)11-33(27)22-25-15-8-19-20(9-16(15)26-22)29-7-6-28-19;/h2,5,8-9,21H,3-4,6-7,10-13H2,1H3,(H,25,26);.
What are the key properties of 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt?
2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt has a molecular weight of 494.53 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(((4-(5,7-Dioxaspiro[2.5]oct-6-ylmethoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazole sodium salt is sourced from PubChem (CID 66776693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).