2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone

C18H25NO5 — CID 124801092

IUPAC2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCO[C@H]3CC[C@H]2[C@H]3OC)c(OC)c1
InChIInChI=1S/C18H25NO5/c1-21-13-5-4-12(16(11-13)22-2)10-17(20)19-8-9-24-15-7-6-14(19)18(15)23-3/h4-5,11,14-15,18H,6-10H2,1-3H3/t14-,15-,18+/m0/s1
InChIKeyZPRRCHYILNCFHS-RLFYNMQTSA-N
MW335.40 g/mol
LogP1.65
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone

2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone (PubChem CID 124801092) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone
PubChem CID124801092
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCO[C@H]3CC[C@H]2[C@H]3OC)c(OC)c1
InChIInChI=1S/C18H25NO5/c1-21-13-5-4-12(16(11-13)22-2)10-17(20)19-8-9-24-15-7-6-14(19)18(15)23-3/h4-5,11,14-15,18H,6-10H2,1-3H3/t14-,15-,18+/m0/s1
InChIKeyZPRRCHYILNCFHS-RLFYNMQTSA-N
XLogP1.65
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone with MolForge

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Related Compounds

1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 97365268
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
1-(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-3-phenoxypropan-1-one
CID 131662995
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487184
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487182
2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028156
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 97365229
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811866
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 97485402
2-(2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 51072972

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone (CID 124801092) is 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone is COc1ccc(CC(=O)N2CCO[C@H]3CC[C@H]2[C@H]3OC)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone?
The InChIKey is ZPRRCHYILNCFHS-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H25NO5/c1-21-13-5-4-12(16(11-13)22-2)10-17(20)19-8-9-24-15-7-6-14(19)18(15)23-3/h4-5,11,14-15,18H,6-10H2,1-3H3/t14-,15-,18+/m0/s1.
What are the key properties of 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone?
2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone has a molecular weight of 335.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone is sourced from PubChem (CID 124801092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).