1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one

C21H30N2O3 — CID 45229052

IUPAC1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC2(CCCN(Cc3cccc(OC)c3OC)C2)C1
InChIInChI=1S/C21H30N2O3/c1-4-7-19(24)23-13-11-21(16-23)10-6-12-22(15-21)14-17-8-5-9-18(25-2)20(17)26-3/h4-5,8-9H,1,6-7,10-16H2,2-3H3
InChIKeyOXNTVVMQXVUVHB-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.09
Rot. Bonds6

About 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one

1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one (PubChem CID 45229052) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
PubChem CID45229052
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC2(CCCN(Cc3cccc(OC)c3OC)C2)C1
InChIInChI=1S/C21H30N2O3/c1-4-7-19(24)23-13-11-21(16-23)10-6-12-22(15-21)14-17-8-5-9-18(25-2)20(17)26-3/h4-5,8-9H,1,6-7,10-16H2,2-3H3
InChIKeyOXNTVVMQXVUVHB-UHFFFAOYSA-N
XLogP3.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one
CID 42358037
1-[2-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]pyrrolidin-2-one
CID 25455750
2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 26336549
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 45229319
[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 25298423
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45205230
[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25453702
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 45239795
1-[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233425
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 95729851
1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
CID 45215492
1-[7-(naphthalen-1-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]prop-2-en-1-one
CID 168968712

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one?
The IUPAC name of 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one (CID 45229052) is 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one.
What is the SMILES notation for 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one?
The canonical SMILES for 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one is C=CCC(=O)N1CCC2(CCCN(Cc3cccc(OC)c3OC)C2)C1.
What is the InChIKey of 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one?
The InChIKey is OXNTVVMQXVUVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-7-19(24)23-13-11-21(16-23)10-6-12-22(15-21)14-17-8-5-9-18(25-2)20(17)26-3/h4-5,8-9H,1,6-7,10-16H2,2-3H3.
What are the key properties of 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one?
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one has a molecular weight of 358.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one is sourced from PubChem (CID 45229052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).