2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone

C25H36N2O3 — CID 26336549

IUPAC2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOc1cccc(CN2CCC[C@]3(CCN(C(=O)CC4=CCCCC4)C3)C2)c1OC
InChIInChI=1S/C25H36N2O3/c1-29-22-11-6-10-21(24(22)30-2)17-26-14-7-12-25(18-26)13-15-27(19-25)23(28)16-20-8-4-3-5-9-20/h6,8,10-11H,3-5,7,9,12-19H2,1-2H3/t25-/m0/s1
InChIKeyKSHGIPCEWZZJPB-VWLOTQADSA-N
MW412.57 g/mol
LogP4.41
Rot. Bonds6

About 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone

2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 26336549) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID26336549
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOc1cccc(CN2CCC[C@]3(CCN(C(=O)CC4=CCCCC4)C3)C2)c1OC
InChIInChI=1S/C25H36N2O3/c1-29-22-11-6-10-21(24(22)30-2)17-26-14-7-12-25(18-26)13-15-27(19-25)23(28)16-20-8-4-3-5-9-20/h6,8,10-11H,3-5,7,9,12-19H2,1-2H3/t25-/m0/s1
InChIKeyKSHGIPCEWZZJPB-VWLOTQADSA-N
XLogP4.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.41
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-[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
CID 45229052
1-[2-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]pyrrolidin-2-one
CID 25455750
1-[(5R)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-phenoxypropan-1-one
CID 42358037
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
[(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
[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 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone (CID 26336549) is 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone is COc1cccc(CN2CCC[C@]3(CCN(C(=O)CC4=CCCCC4)C3)C2)c1OC.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is KSHGIPCEWZZJPB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-29-22-11-6-10-21(24(22)30-2)17-26-14-7-12-25(18-26)13-15-27(19-25)23(28)16-20-8-4-3-5-9-20/h6,8,10-11H,3-5,7,9,12-19H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 412.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(5S)-9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 26336549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).