1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C29H34N4O5 — CID 3824111

IUPAC1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCCOc1ccc(C(=O)N2CCC3(CCN(C(=O)CCc4nc(-c5ccc(OC)cc5)no4)C3)CC2)cc1
InChIInChI=1S/C29H34N4O5/c1-3-37-24-10-6-22(7-11-24)28(35)32-17-14-29(15-18-32)16-19-33(20-29)26(34)13-12-25-30-27(31-38-25)21-4-8-23(36-2)9-5-21/h4-11H,3,12-20H2,1-2H3
InChIKeyXMDVDUWMEZWAAK-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.23
Rot. Bonds8

About 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 3824111) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID3824111
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCCOc1ccc(C(=O)N2CCC3(CCN(C(=O)CCc4nc(-c5ccc(OC)cc5)no4)C3)CC2)cc1
InChIInChI=1S/C29H34N4O5/c1-3-37-24-10-6-22(7-11-24)28(35)32-17-14-29(15-18-32)16-19-33(20-29)26(34)13-12-25-30-27(31-38-25)21-4-8-23(36-2)9-5-21/h4-11H,3,12-20H2,1-2H3
InChIKeyXMDVDUWMEZWAAK-UHFFFAOYSA-N
XLogP4.23
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one with MolForge

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Related Compounds

3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119259197
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815110
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 5174175
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570142
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 129469084
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 39191309
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119470613

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 3824111) is 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CCOc1ccc(C(=O)N2CCC3(CCN(C(=O)CCc4nc(-c5ccc(OC)cc5)no4)C3)CC2)cc1.
What is the InChIKey of 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is XMDVDUWMEZWAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-3-37-24-10-6-22(7-11-24)28(35)32-17-14-29(15-18-32)16-19-33(20-29)26(34)13-12-25-30-27(31-38-25)21-4-8-23(36-2)9-5-21/h4-11H,3,12-20H2,1-2H3.
What are the key properties of 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 518.61 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 3824111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).