2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C16H23N5O2 — CID 136621767

IUPAC2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(C)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C16H23N5O2/c1-10-8-20(2)9-12(10)14-18-16(22)13-7-17-15(21(13)19-14)11-3-5-23-6-4-11/h7,10-12H,3-6,8-9H2,1-2H3,(H,18,19,22)
InChIKeyYJOIBHLNMRYEOY-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.98
Rot. Bonds2

About 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621767) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621767
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(C)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C16H23N5O2/c1-10-8-20(2)9-12(10)14-18-16(22)13-7-17-15(21(13)19-14)11-3-5-23-6-4-11/h7,10-12H,3-6,8-9H2,1-2H3,(H,18,19,22)
InChIKeyYJOIBHLNMRYEOY-UHFFFAOYSA-N
XLogP0.98
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4S)-4-methyl-1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136274363
2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136242444
US9434733, 2-[1-(cyclohexylmethyl)-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147515
US10858362, Example 62
CID 122652305
US10858362, Example 63
CID 122652331
US10858362, Example 10
CID 122652379
US10858362, Example 60
CID 122652455
US10858362, Example 59
CID 122652457
2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136394001
US10858362, Example 58
CID 122652208
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methylimidazole-4-carboxamide
CID 91923027
(1-Methylimidazol-4-yl)-[3-[5-methyl-2-(oxan-4-yl)imidazol-1-yl]piperidin-1-yl]methanone
CID 124046195

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621767) is 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(C)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is YJOIBHLNMRYEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-10-8-20(2)9-12(10)14-18-16(22)13-7-17-15(21(13)19-14)11-3-5-23-6-4-11/h7,10-12H,3-6,8-9H2,1-2H3,(H,18,19,22).
What are the key properties of 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 317.39 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).