N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide

C21H24N4O4 — CID 172656843

IUPACN-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O)c1ccccc1
InChIInChI=1S/C21H24N4O4/c26-18(13-23-19(27)16-4-2-1-3-5-16)25-9-6-21(7-10-25)12-17(29-20(21)28)14-24-11-8-22-15-24/h1-5,8,11,15,17H,6-7,9-10,12-14H2,(H,23,27)
InChIKeyPRJVABOXFXPKLL-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.24
Rot. Bonds5

About N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide

N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide (PubChem CID 172656843) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide
PubChem CID172656843
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O)c1ccccc1
InChIInChI=1S/C21H24N4O4/c26-18(13-23-19(27)16-4-2-1-3-5-16)25-9-6-21(7-10-25)12-17(29-20(21)28)14-24-11-8-22-15-24/h1-5,8,11,15,17H,6-7,9-10,12-14H2,(H,23,27)
InChIKeyPRJVABOXFXPKLL-UHFFFAOYSA-N
XLogP1.24
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

formic acid;N-[2-oxo-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 172909926
N-[2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 90492606
8-(furan-3-carbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 171911256
3-(imidazol-1-ylmethyl)-8-(1-methylindole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172660303
3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172671913
3-(imidazol-1-ylmethyl)-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 171915437
3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667255
8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172662562
3-(imidazol-1-ylmethyl)-8-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669375
8-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172672609
N-[2-oxo-2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)ethyl]benzamide
CID 90618254
8-benzoyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172663672

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide (CID 172656843) is N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCC2(CC1)CC(Cn1ccnc1)OC2=O)c1ccccc1.
What is the InChIKey of N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide?
The InChIKey is PRJVABOXFXPKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-18(13-23-19(27)16-4-2-1-3-5-16)25-9-6-21(7-10-25)12-17(29-20(21)28)14-24-11-8-22-15-24/h1-5,8,11,15,17H,6-7,9-10,12-14H2,(H,23,27).
What are the key properties of N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide?
N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide has a molecular weight of 396.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 172656843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).