1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole

C21H23N3O2 — CID 110097013

IUPAC1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole
SMILESc1cc(CC2CC3(CCOCC3)CO2)nc(-n2cnc3ccccc32)c1
InChIInChI=1S/C21H23N3O2/c1-2-6-19-18(5-1)22-15-24(19)20-7-3-4-16(23-20)12-17-13-21(14-26-17)8-10-25-11-9-21/h1-7,15,17H,8-14H2
InChIKeyLRYNVKNECQJPEI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.55
Rot. Bonds3

About 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole

1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole (PubChem CID 110097013) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole.

Molecular Properties

Compound Name1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole
PubChem CID110097013
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole
SMILESc1cc(CC2CC3(CCOCC3)CO2)nc(-n2cnc3ccccc32)c1
InChIInChI=1S/C21H23N3O2/c1-2-6-19-18(5-1)22-15-24(19)20-7-3-4-16(23-20)12-17-13-21(14-26-17)8-10-25-11-9-21/h1-7,15,17H,8-14H2
InChIKeyLRYNVKNECQJPEI-UHFFFAOYSA-N
XLogP3.55
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole?
The IUPAC name of 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole (CID 110097013) is 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole.
What is the SMILES notation for 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole?
The canonical SMILES for 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole is c1cc(CC2CC3(CCOCC3)CO2)nc(-n2cnc3ccccc32)c1.
What is the InChIKey of 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole?
The InChIKey is LRYNVKNECQJPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-6-19-18(5-1)22-15-24(19)20-7-3-4-16(23-20)12-17-13-21(14-26-17)8-10-25-11-9-21/h1-7,15,17H,8-14H2.
What are the key properties of 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole?
1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole has a molecular weight of 349.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-2-pyridinyl]benzimidazole is sourced from PubChem (CID 110097013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).