7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C19H27N7O2 — CID 137058054

IUPAC7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCC(CCO)c1ncc2c(=O)[nH]c(C3CN(Cc4ncc[nH]4)CC3C)nn12
InChIInChI=1S/C19H27N7O2/c1-3-13(4-7-27)18-22-8-15-19(28)23-17(24-26(15)18)14-10-25(9-12(14)2)11-16-20-5-6-21-16/h5-6,8,12-14,27H,3-4,7,9-11H2,1-2H3,(H,20,21)(H,23,24,28)
InChIKeyFXNPAUIPUOVTET-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.25
Rot. Bonds7

About 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137058054) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137058054
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCC(CCO)c1ncc2c(=O)[nH]c(C3CN(Cc4ncc[nH]4)CC3C)nn12
InChIInChI=1S/C19H27N7O2/c1-3-13(4-7-27)18-22-8-15-19(28)23-17(24-26(15)18)14-10-25(9-12(14)2)11-16-20-5-6-21-16/h5-6,8,12-14,27H,3-4,7,9-11H2,1-2H3,(H,20,21)(H,23,24,28)
InChIKeyFXNPAUIPUOVTET-UHFFFAOYSA-N
XLogP1.25
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137058054) is 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCC(CCO)c1ncc2c(=O)[nH]c(C3CN(Cc4ncc[nH]4)CC3C)nn12.
What is the InChIKey of 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is FXNPAUIPUOVTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-3-13(4-7-27)18-22-8-15-19(28)23-17(24-26(15)18)14-10-25(9-12(14)2)11-16-20-5-6-21-16/h5-6,8,12-14,27H,3-4,7,9-11H2,1-2H3,(H,20,21)(H,23,24,28).
What are the key properties of 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 385.47 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137058054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).