1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone

C13H13N5O2 — CID 167174900

IUPAC1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
SMILESO=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)N1CC(O)C1
InChIInChI=1S/C13H13N5O2/c19-7-5-18(6-7)11(20)3-10-16-9-4-15-13-8(1-2-14-13)12(9)17-10/h1-2,4,7,19H,3,5-6H2,(H,14,15)(H,16,17)
InChIKeyYKOGUWUVHSWFJG-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.18
Rot. Bonds2

About 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone

1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone (PubChem CID 167174900) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
PubChem CID167174900
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
SMILESO=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)N1CC(O)C1
InChIInChI=1S/C13H13N5O2/c19-7-5-18(6-7)11(20)3-10-16-9-4-15-13-8(1-2-14-13)12(9)17-10/h1-2,4,7,19H,3,5-6H2,(H,14,15)(H,16,17)
InChIKeyYKOGUWUVHSWFJG-UHFFFAOYSA-N
XLogP0.18
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone with MolForge

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 135142704
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetic acid
CID 142379920
2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 142379943
N-(1H-imidazol-2-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
CID 135142916
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)formamide
CID 167174908
N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
CID 167174936
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)cyclopropanesulfonamide
CID 123233529
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
CID 135142669
3-hydroxy-3-methyl-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)butanamide
CID 167174904
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)piperidin-1-yl]ethanone
CID 135142976
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
CID 142379881

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone (CID 167174900) is 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone is O=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)N1CC(O)C1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone?
The InChIKey is YKOGUWUVHSWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c19-7-5-18(6-7)11(20)3-10-16-9-4-15-13-8(1-2-14-13)12(9)17-10/h1-2,4,7,19H,3,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone?
1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone has a molecular weight of 271.28 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone is sourced from PubChem (CID 167174900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).