1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one

C26H34N2O4 — CID 42358037

IUPAC1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one
SMILESCOc1cccc(CN2CCC[C@@]3(CCN(C(=O)CCOc4ccccc4)C3)C2)c1OC
InChIInChI=1S/C26H34N2O4/c1-30-23-11-6-8-21(25(23)31-2)18-27-15-7-13-26(19-27)14-16-28(20-26)24(29)12-17-32-22-9-4-3-5-10-22/h3-6,8-11H,7,12-20H2,1-2H3/t26-/m1/s1
InChIKeyYMQKOGKZLHKZLM-AREMUKBSSA-N
MW438.57 g/mol
LogP3.99
Rot. Bonds8

About 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one

1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one (PubChem CID 42358037) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one
PubChem CID42358037
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one
SMILESCOc1cccc(CN2CCC[C@@]3(CCN(C(=O)CCOc4ccccc4)C3)C2)c1OC
InChIInChI=1S/C26H34N2O4/c1-30-23-11-6-8-21(25(23)31-2)18-27-15-7-13-26(19-27)14-16-28(20-26)24(29)12-17-32-22-9-4-3-5-10-22/h3-6,8-11H,7,12-20H2,1-2H3/t26-/m1/s1
InChIKeyYMQKOGKZLHKZLM-AREMUKBSSA-N
XLogP3.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 26336549
1-[2-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]pyrrolidin-2-one
CID 25455750
[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25453702
[(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]-2-(furan-2-yl)ethane-1,2-dione
CID 45229319
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45205230
2-(3-methoxyphenyl)-1-[(5R)-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 97483457
1-[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233425
2-(4-fluorophenyl)-1-[9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 131662022
[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-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-3-phenoxypropan-1-one
CID 112534348

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one (CID 42358037) is 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one is COc1cccc(CN2CCC[C@@]3(CCN(C(=O)CCOc4ccccc4)C3)C2)c1OC.
What is the InChIKey of 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one?
The InChIKey is YMQKOGKZLHKZLM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-30-23-11-6-8-21(25(23)31-2)18-27-15-7-13-26(19-27)14-16-28(20-26)24(29)12-17-32-22-9-4-3-5-10-22/h3-6,8-11H,7,12-20H2,1-2H3/t26-/m1/s1.
What are the key properties of 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one?
1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one has a molecular weight of 438.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 42358037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).