5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

C20H22N4O6 — CID 91219254

IUPAC5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCc1cccc(CN2CN(C[C@@H]3CCCO3)C(=O)c3c(O)c(=O)c(C(=O)O)cn32)n1
InChIInChI=1S/C20H22N4O6/c1-12-4-2-5-13(21-12)8-23-11-22(9-14-6-3-7-30-14)19(27)16-18(26)17(25)15(20(28)29)10-24(16)23/h2,4-5,10,14,26H,3,6-9,11H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyUBTCTTANBSZMRG-AWEZNQCLSA-N
MW414.42 g/mol
LogP0.69
Rot. Bonds5

About 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 91219254) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID91219254
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCc1cccc(CN2CN(C[C@@H]3CCCO3)C(=O)c3c(O)c(=O)c(C(=O)O)cn32)n1
InChIInChI=1S/C20H22N4O6/c1-12-4-2-5-13(21-12)8-23-11-22(9-14-6-3-7-30-14)19(27)16-18(26)17(25)15(20(28)29)10-24(16)23/h2,4-5,10,14,26H,3,6-9,11H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyUBTCTTANBSZMRG-AWEZNQCLSA-N
XLogP0.69
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 91219254) is 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is Cc1cccc(CN2CN(C[C@@H]3CCCO3)C(=O)c3c(O)c(=O)c(C(=O)O)cn32)n1.
What is the InChIKey of 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is UBTCTTANBSZMRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-12-4-2-5-13(21-12)8-23-11-22(9-14-6-3-7-30-14)19(27)16-18(26)17(25)15(20(28)29)10-24(16)23/h2,4-5,10,14,26H,3,6-9,11H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]-4,6-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 91219254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).