[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone

C22H30N4O3 — CID 45205230

IUPAC[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOc1cccc(CN2CCCC3(CCN(C(=O)c4ccnn4C)C3)C2)c1OC
InChIInChI=1S/C22H30N4O3/c1-24-18(8-11-23-24)21(27)26-13-10-22(16-26)9-5-12-25(15-22)14-17-6-4-7-19(28-2)20(17)29-3/h4,6-8,11H,5,9-10,12-16H2,1-3H3
InChIKeyUZUSPCJABQGYKV-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.57
Rot. Bonds5

About [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone

[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 45205230) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID45205230
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOc1cccc(CN2CCCC3(CCN(C(=O)c4ccnn4C)C3)C2)c1OC
InChIInChI=1S/C22H30N4O3/c1-24-18(8-11-23-24)21(27)26-13-10-22(16-26)9-5-12-25(15-22)14-17-6-4-7-19(28-2)20(17)29-3/h4,6-8,11H,5,9-10,12-16H2,1-3H3
InChIKeyUZUSPCJABQGYKV-UHFFFAOYSA-N
XLogP2.57
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25453702
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126444076
[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
[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 25298423
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
CID 45229052
[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45191159
1-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 45229319
2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 26336549
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
7-[(2,3-dimethoxyphenyl)methyl]-2-(3-pyrazol-1-ylpropyl)-2,7-diazaspiro[4.5]decane
CID 45229161
2-azaspiro[4.5]decan-2-yl-(2-methylpyrazol-3-yl)methanone
CID 71873410

Frequently Asked Questions

What is the IUPAC name of [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone (CID 45205230) is [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone is COc1cccc(CN2CCCC3(CCN(C(=O)c4ccnn4C)C3)C2)c1OC.
What is the InChIKey of [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is UZUSPCJABQGYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-24-18(8-11-23-24)21(27)26-13-10-22(16-26)9-5-12-25(15-22)14-17-6-4-7-19(28-2)20(17)29-3/h4,6-8,11H,5,9-10,12-16H2,1-3H3.
What are the key properties of [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone?
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 398.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 45205230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).