2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

C19H29N7O2 — CID 165426712

IUPAC2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESCN(C)CC(=O)N1C[C@H]2COC[C@@H]1CN(CCCc1cnc3ncnn3c1)C2
InChIInChI=1S/C19H29N7O2/c1-23(2)11-18(27)25-8-16-7-24(10-17(25)13-28-12-16)5-3-4-15-6-20-19-21-14-22-26(19)9-15/h6,9,14,16-17H,3-5,7-8,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyXIXNBLCSFBEPLH-IRXDYDNUSA-N
MW387.49 g/mol
LogP-0.22
Rot. Bonds6

About 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (PubChem CID 165426712) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
PubChem CID165426712
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Name2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESCN(C)CC(=O)N1C[C@H]2COC[C@@H]1CN(CCCc1cnc3ncnn3c1)C2
InChIInChI=1S/C19H29N7O2/c1-23(2)11-18(27)25-8-16-7-24(10-17(25)13-28-12-16)5-3-4-15-6-20-19-21-14-22-26(19)9-15/h6,9,14,16-17H,3-5,7-8,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyXIXNBLCSFBEPLH-IRXDYDNUSA-N
XLogP-0.22
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone with MolForge

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Related Compounds

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
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660296
(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162633435
methyl 2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propylsulfamoyl]acetate
CID 91813933
1,2-oxazol-3-yl-[(1S,5S)-7-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107049
2-ethylsulfanyl-1-[(1S,5S)-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 135120336
2-[(1S,5S)-9-[2-(3,4-dimethoxyphenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135111210
2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165426440
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767
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-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 156584633
1-[(1S,5S)-7-(1H-imidazol-5-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 135089601

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (CID 165426712) is 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is CN(C)CC(=O)N1C[C@H]2COC[C@@H]1CN(CCCc1cnc3ncnn3c1)C2.
What is the InChIKey of 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The InChIKey is XIXNBLCSFBEPLH-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-23(2)11-18(27)25-8-16-7-24(10-17(25)13-28-12-16)5-3-4-15-6-20-19-21-14-22-26(19)9-15/h6,9,14,16-17H,3-5,7-8,10-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone has a molecular weight of 387.49 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[(1S,5S)-7-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is sourced from PubChem (CID 165426712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).