2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C20H28N2O4 — CID 133121314

IUPAC2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCOc1cc(CC(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c(C(C)=O)cc1OC
InChIInChI=1S/C20H28N2O4/c1-13(23)17-9-19(26-4)18(25-3)7-15(17)8-20(24)22-11-14-5-6-16(12-22)21(2)10-14/h7,9,14,16H,5-6,8,10-12H2,1-4H3/t14-,16-/m0/s1
InChIKeyFBLWAKCYZWQCEH-HOCLYGCPSA-N
MW360.45 g/mol
LogP2.00
Rot. Bonds5

About 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 133121314) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID133121314
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCOc1cc(CC(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c(C(C)=O)cc1OC
InChIInChI=1S/C20H28N2O4/c1-13(23)17-9-19(26-4)18(25-3)7-15(17)8-20(24)22-11-14-5-6-16(12-22)21(2)10-14/h7,9,14,16H,5-6,8,10-12H2,1-4H3/t14-,16-/m0/s1
InChIKeyFBLWAKCYZWQCEH-HOCLYGCPSA-N
XLogP2.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 90652685
2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
CID 70750690
[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70769774
1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
CID 72920744
2-(5-acetyl-2-methoxyphenyl)-1-(4-cyclopropylpiperazin-1-yl)ethanone
CID 71936525
N-methyl-4-[3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]benzenesulfonamide
CID 70730426
(1-hydroxynaphthalen-2-yl)-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133121038
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 72879463
(3-chloro-4-methoxyphenyl)-[(1R,5S)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133120771
(1S,5S)-6-(2,4-dimethoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133128191
2-(4,5-dimethoxy-2-methylphenyl)-1-morpholin-4-ylethanone
CID 110770037

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 133121314) is 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is COc1cc(CC(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c(C(C)=O)cc1OC.
What is the InChIKey of 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is FBLWAKCYZWQCEH-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(23)17-9-19(26-4)18(25-3)7-15(17)8-20(24)22-11-14-5-6-16(12-22)21(2)10-14/h7,9,14,16H,5-6,8,10-12H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 360.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 133121314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).