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

C18H25ClN2O3 — CID 133133957

IUPAC1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCOc1cc(OC)c(CN2C[C@@H]3CC[C@H]2CN(C(C)=O)C3)cc1Cl
InChIInChI=1S/C18H25ClN2O3/c1-12(22)20-8-13-4-5-15(11-20)21(9-13)10-14-6-16(19)18(24-3)7-17(14)23-2/h6-7,13,15H,4-5,8-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyOPVBDRVQSADXJA-HIFRSBDPSA-N
MW352.86 g/mol
LogP2.80
Rot. Bonds4

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

1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 133133957) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID133133957
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCOc1cc(OC)c(CN2C[C@@H]3CC[C@H]2CN(C(C)=O)C3)cc1Cl
InChIInChI=1S/C18H25ClN2O3/c1-12(22)20-8-13-4-5-15(11-20)21(9-13)10-14-6-16(19)18(24-3)7-17(14)23-2/h6-7,13,15H,4-5,8-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyOPVBDRVQSADXJA-HIFRSBDPSA-N
XLogP2.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133119220
1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
CID 72920744
1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 135112011
(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133111369
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72898667
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxybenzoic acid
CID 62018786
1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 110768671
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913
(3-chloro-4-methoxyphenyl)-[(1R,5S)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133120771
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone
CID 110805650
(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133127043
1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 156604452

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 133133957) is 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is COc1cc(OC)c(CN2C[C@@H]3CC[C@H]2CN(C(C)=O)C3)cc1Cl.
What is the InChIKey of 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is OPVBDRVQSADXJA-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-12(22)20-8-13-4-5-15(11-20)21(9-13)10-14-6-16(19)18(24-3)7-17(14)23-2/h6-7,13,15H,4-5,8-11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 352.86 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 133133957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).