3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C23H29N3O4 — CID 172671913

IUPAC3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)cc1
InChIInChI=1S/C23H29N3O4/c1-29-19-7-5-18(6-8-19)3-2-4-21(27)26-12-9-23(10-13-26)15-20(30-22(23)28)16-25-14-11-24-17-25/h5-8,11,14,17,20H,2-4,9-10,12-13,15-16H2,1H3
InChIKeyMAVNQDFUDARAAN-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.84
Rot. Bonds7

About 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172671913) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172671913
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)cc1
InChIInChI=1S/C23H29N3O4/c1-29-19-7-5-18(6-8-19)3-2-4-21(27)26-12-9-23(10-13-26)15-20(30-22(23)28)16-25-14-11-24-17-25/h5-8,11,14,17,20H,2-4,9-10,12-13,15-16H2,1H3
InChIKeyMAVNQDFUDARAAN-UHFFFAOYSA-N
XLogP2.84
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172662562
8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667084
N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide
CID 172656843
8-(furan-3-carbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 171911256
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
3-[(dimethylamino)methyl]-8-(5-phenylpentanoyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172656798
3-(imidazol-1-ylmethyl)-8-(1-methylindole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172660303
8-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172672609
3-(imidazol-1-ylmethyl)-8-[3-(trifluoromethyl)pyridine-2-carbonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667255
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916
2-[(4-methoxyphenyl)methyl]-7-(4-phenylbutanoyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 91909937
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172671913) is 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is COc1ccc(CCCC(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)cc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is MAVNQDFUDARAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-29-19-7-5-18(6-8-19)3-2-4-21(27)26-12-9-23(10-13-26)15-20(30-22(23)28)16-25-14-11-24-17-25/h5-8,11,14,17,20H,2-4,9-10,12-13,15-16H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 411.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-8-[4-(4-methoxyphenyl)butanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172671913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).