1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione

C25H36N2O6 — CID 71663140

IUPAC1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)N(CCOc1ccc(OC)c(OC)c1)CC2
InChIInChI=1S/C25H36N2O6/c1-6-25(2,3)22(28)24(30)27-17-8-7-9-19(27)23(29)26(13-12-17)14-15-33-18-10-11-20(31-4)21(16-18)32-5/h10-11,16-17,19H,6-9,12-15H2,1-5H3/t17-,19+/m1/s1
InChIKeyUQFAXQGZNFPZTM-MJGOQNOKSA-N
MW460.57 g/mol
LogP3.07
Rot. Bonds9

About 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione

1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione (PubChem CID 71663140) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione.

Molecular Properties

Compound Name1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione
PubChem CID71663140
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)N(CCOc1ccc(OC)c(OC)c1)CC2
InChIInChI=1S/C25H36N2O6/c1-6-25(2,3)22(28)24(30)27-17-8-7-9-19(27)23(29)26(13-12-17)14-15-33-18-10-11-20(31-4)21(16-18)32-5/h10-11,16-17,19H,6-9,12-15H2,1-5H3/t17-,19+/m1/s1
InChIKeyUQFAXQGZNFPZTM-MJGOQNOKSA-N
XLogP3.07
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione with MolForge

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Related Compounds

1-[(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 71662583
3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
CID 78143559
6-[[2-(3,4-dimethoxyphenoxy)ethylamino]methyl]-1-(3,3-dimethyl-2-oxohexanoyl)piperidine-2-carbaldehyde
CID 130413003
9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
CID 71716538
1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione
CID 59099971
1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione
CID 21363566
(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118200391
(1S,5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethenyl-3,10-diazabicyclo[4.3.1]decan-2-one
CID 73052730
1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10142178
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 11612932
4-[4-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxy]butoxy]-3-methoxybenzoic acid
CID 53390924
tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 86706780

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione?
The IUPAC name of 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione (CID 71663140) is 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione.
What is the SMILES notation for 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione?
The canonical SMILES for 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)N(CCOc1ccc(OC)c(OC)c1)CC2.
What is the InChIKey of 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione?
The InChIKey is UQFAXQGZNFPZTM-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-6-25(2,3)22(28)24(30)27-17-8-7-9-19(27)23(29)26(13-12-17)14-15-33-18-10-11-20(31-4)21(16-18)32-5/h10-11,16-17,19H,6-9,12-15H2,1-5H3/t17-,19+/m1/s1.
What are the key properties of 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione?
1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione has a molecular weight of 460.57 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione is sourced from PubChem (CID 71663140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).