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

C17H25N5O4 — CID 137250815

IUPAC2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOCN1CC(OC)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1
InChIInChI=1S/C17H25N5O4/c1-24-10-21-8-12(14(9-21)25-2)15-19-17(23)13-7-18-16(22(13)20-15)11-3-5-26-6-4-11/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,19,20,23)
InChIKeyQIQDEOWHKOCRMZ-UHFFFAOYSA-N
MW363.42 g/mol
LogP0.33
Rot. Bonds5

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

2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137250815) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137250815
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOCN1CC(OC)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1
InChIInChI=1S/C17H25N5O4/c1-24-10-21-8-12(14(9-21)25-2)15-19-17(23)13-7-18-16(22(13)20-15)11-3-5-26-6-4-11/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,19,20,23)
InChIKeyQIQDEOWHKOCRMZ-UHFFFAOYSA-N
XLogP0.33
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137250815) is 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is COCN1CC(OC)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is QIQDEOWHKOCRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-24-10-21-8-12(14(9-21)25-2)15-19-17(23)13-7-18-16(22(13)20-15)11-3-5-26-6-4-11/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,19,20,23).
What are the key properties of 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 363.42 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137250815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).