1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione

C23H28N2O5 — CID 45229319

IUPAC1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESCOc1cccc(CN2CCCC3(CCN(C(=O)C(=O)c4ccco4)C3)C2)c1OC
InChIInChI=1S/C23H28N2O5/c1-28-19-7-3-6-17(21(19)29-2)14-24-11-5-9-23(15-24)10-12-25(16-23)22(27)20(26)18-8-4-13-30-18/h3-4,6-8,13H,5,9-12,14-16H2,1-2H3
InChIKeyQFUPBUDVEXEQNM-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.99
Rot. Bonds6

About 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione

1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione (PubChem CID 45229319) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
PubChem CID45229319
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESCOc1cccc(CN2CCCC3(CCN(C(=O)C(=O)c4ccco4)C3)C2)c1OC
InChIInChI=1S/C23H28N2O5/c1-28-19-7-3-6-17(21(19)29-2)14-24-11-5-9-23(15-24)10-12-25(16-23)22(27)20(26)18-8-4-13-30-18/h3-4,6-8,13H,5,9-12,14-16H2,1-2H3
InChIKeyQFUPBUDVEXEQNM-UHFFFAOYSA-N
XLogP2.99
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
CID 45229052
[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25453702
2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 26336549
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45205230
[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 25298423
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
[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
7-[(2,3-dimethoxyphenyl)methyl]-2-(3-pyrazol-1-ylpropyl)-2,7-diazaspiro[4.5]decane
CID 45229161
(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 42511244

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione (CID 45229319) is 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione is COc1cccc(CN2CCCC3(CCN(C(=O)C(=O)c4ccco4)C3)C2)c1OC.
What is the InChIKey of 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione?
The InChIKey is QFUPBUDVEXEQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-28-19-7-3-6-17(21(19)29-2)14-24-11-5-9-23(15-24)10-12-25(16-23)22(27)20(26)18-8-4-13-30-18/h3-4,6-8,13H,5,9-12,14-16H2,1-2H3.
What are the key properties of 1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione?
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione has a molecular weight of 412.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2-(furan-2-yl)ethane-1,2-dione is sourced from PubChem (CID 45229319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).