3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C24H25N3O3 — CID 171911990

IUPAC3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(Cn2cnc4ccccc42)OC3=O)cc1
InChIInChI=1S/C24H25N3O3/c1-17-6-8-18(9-7-17)22(28)26-12-10-24(11-13-26)14-19(30-23(24)29)15-27-16-25-20-4-2-3-5-21(20)27/h2-9,16,19H,10-15H2,1H3
InChIKeyKGGRGJJTKXMZMQ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.58
Rot. Bonds3

About 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one

3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 171911990) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID171911990
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(Cn2cnc4ccccc42)OC3=O)cc1
InChIInChI=1S/C24H25N3O3/c1-17-6-8-18(9-7-17)22(28)26-12-10-24(11-13-26)14-19(30-23(24)29)15-27-16-25-20-4-2-3-5-21(20)27/h2-9,16,19H,10-15H2,1H3
InChIKeyKGGRGJJTKXMZMQ-UHFFFAOYSA-N
XLogP3.58
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzimidazol-1-ylmethyl)-8-(6-methylsulfanyl-2-pyridinyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172657081
8-benzoyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172663672
3-(benzimidazol-1-ylmethyl)-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 176504637
3-(imidazol-1-ylmethyl)-8-(1-methylindole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172660303
benzimidazol-1-yl-(4-methylphenyl)methanone
CID 710618
3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172657954
8-(2-indol-1-ylacetyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172670276
8-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172655687
methyl 2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]benzoate
CID 172665315
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172911046
[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 71780826

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 171911990) is 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(C(=O)N2CCC3(CC2)CC(Cn2cnc4ccccc42)OC3=O)cc1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is KGGRGJJTKXMZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-6-8-18(9-7-17)22(28)26-12-10-24(11-13-26)14-19(30-23(24)29)15-27-16-25-20-4-2-3-5-21(20)27/h2-9,16,19H,10-15H2,1H3.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 403.48 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-8-(4-methylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 171911990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).