3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C13H16N2O7 — CID 90869095

IUPAC3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCOCCCN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2CC1O
InChIInChI=1S/C13H16N2O7/c1-22-4-2-3-15-8(16)6-14-5-7(13(20)21)10(17)11(18)9(14)12(15)19/h5,8,16,18H,2-4,6H2,1H3,(H,20,21)
InChIKeySCOYCTXYJRZSNE-UHFFFAOYSA-N
MW312.28 g/mol
LogP-0.94
Rot. Bonds5

About 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 90869095) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID90869095
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCOCCCN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2CC1O
InChIInChI=1S/C13H16N2O7/c1-22-4-2-3-15-8(16)6-14-5-7(13(20)21)10(17)11(18)9(14)12(15)19/h5,8,16,18H,2-4,6H2,1H3,(H,20,21)
InChIKeySCOYCTXYJRZSNE-UHFFFAOYSA-N
XLogP-0.94
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 90869095) is 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is COCCCN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2CC1O.
What is the InChIKey of 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is SCOYCTXYJRZSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-22-4-2-3-15-8(16)6-14-5-7(13(20)21)10(17)11(18)9(14)12(15)19/h5,8,16,18H,2-4,6H2,1H3,(H,20,21).
What are the key properties of 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 312.28 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 90869095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).