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

C14H17N5O2 — CID 167174904

IUPAC3-hydroxy-3-methyl-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)butanamide
SMILESCC(C)(O)CC(=O)NCc1nc2c(cnc3[nH]ccc32)[nH]1
InChIInChI=1S/C14H17N5O2/c1-14(2,21)5-11(20)16-7-10-18-9-6-17-13-8(3-4-15-13)12(9)19-10/h3-4,6,21H,5,7H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyMTIXQKFXOJBHBE-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.22
Rot. Bonds4

About 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

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 (PubChem CID 167174904) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-hydroxy-3-methyl-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)butanamide
PubChem CID167174904
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-hydroxy-3-methyl-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)butanamide
SMILESCC(C)(O)CC(=O)NCc1nc2c(cnc3[nH]ccc32)[nH]1
InChIInChI=1S/C14H17N5O2/c1-14(2,21)5-11(20)16-7-10-18-9-6-17-13-8(3-4-15-13)12(9)19-10/h3-4,6,21H,5,7H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyMTIXQKFXOJBHBE-UHFFFAOYSA-N
XLogP1.22
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)formamide
CID 167174908
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetic acid
CID 142379920
4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide
CID 135142712
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
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
2-cyclohexylacetonitrile;ethane;phenyl N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)carbamate
CID 142379941
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
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
CID 142379881
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)CC(=O)NCc1nc2c(cnc3[nH]ccc32)[nH]1.
What is the InChIKey of 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?
The InChIKey is MTIXQKFXOJBHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-14(2,21)5-11(20)16-7-10-18-9-6-17-13-8(3-4-15-13)12(9)19-10/h3-4,6,21H,5,7H2,1-2H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 287.32 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167174904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).