1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C17H26N4O2 — CID 135106237

IUPAC1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1C[C@H]2COC[C@@H]1CN(C)C2)Cc1cccnc1
InChIInChI=1S/C17H26N4O2/c1-19-8-15-9-21(16(10-19)13-23-12-15)17(22)11-20(2)7-14-4-3-5-18-6-14/h3-6,15-16H,7-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyNNBKSMHUHDIBBT-HOTGVXAUSA-N
MW318.42 g/mol
LogP0.30
Rot. Bonds4

About 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 135106237) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
PubChem CID135106237
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1C[C@H]2COC[C@@H]1CN(C)C2)Cc1cccnc1
InChIInChI=1S/C17H26N4O2/c1-19-8-15-9-21(16(10-19)13-23-12-15)17(22)11-20(2)7-14-4-3-5-18-6-14/h3-6,15-16H,7-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyNNBKSMHUHDIBBT-HOTGVXAUSA-N
XLogP0.30
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone with MolForge

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Related Compounds

1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 72927087
(6S)-1-methyl-4-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]-1,4-diazepane-6-carboxamide
CID 124992362
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767
2-[methyl(pyridin-3-ylmethyl)amino]-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]ethanone
CID 124977060
1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone
CID 166616278
2-[methyl(pyridin-3-ylmethyl)amino]-1-[(2S)-2-pyrazin-2-ylmorpholin-4-yl]ethanone
CID 124953915
2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]ethanone
CID 95707541
1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-2-[[2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]ethanone
CID 124734258
1-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 95554855
3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid
CID 72926561
[1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 118768662
1-[(2R)-2-(3-aminopyrazin-2-yl)morpholin-4-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 124949111

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The IUPAC name of 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 135106237) is 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is CN(CC(=O)N1C[C@H]2COC[C@@H]1CN(C)C2)Cc1cccnc1.
What is the InChIKey of 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The InChIKey is NNBKSMHUHDIBBT-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-19-8-15-9-21(16(10-19)13-23-12-15)17(22)11-20(2)7-14-4-3-5-18-6-14/h3-6,15-16H,7-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 318.42 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 135106237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).