8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate

C32H35N5O9 — CID 158170606

IUPAC8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate
SMILESC.C.C.COC(=O)c1ncc2cc(C)cnc2c1O.Cc1cnc2c(O)c(C(=O)O)ncc2c1.Cc1cnc2c(c1)C(=O)OC2=O
InChIInChI=1S/C11H10N2O3.C10H8N2O3.C8H5NO3.3CH4/c1-6-3-7-5-13-9(11(15)16-2)10(14)8(7)12-4-6;1-5-2-6-4-12-8(10(14)15)9(13)7(6)11-3-5;1-4-2-5-6(9-3-4)8(11)12-7(5)10;;;/h3-5,14H,1-2H3;2-4,13H,1H3,(H,14,15);2-3H,1H3;3*1H4
InChIKeyFXKARZSHQBISJD-UHFFFAOYSA-N
MW633.66 g/mol
LogP5.38
Rot. Bonds2

About 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate

8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate (PubChem CID 158170606) has the molecular formula C32H35N5O9 and a molecular weight of 633.66 g/mol. Its IUPAC name is 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Name8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate
PubChem CID158170606
Molecular FormulaC32H35N5O9
Molecular Weight633.66 g/mol
Exact Mass633.24
IUPAC Name8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate
SMILESC.C.C.COC(=O)c1ncc2cc(C)cnc2c1O.Cc1cnc2c(O)c(C(=O)O)ncc2c1.Cc1cnc2c(c1)C(=O)OC2=O
InChIInChI=1S/C11H10N2O3.C10H8N2O3.C8H5NO3.3CH4/c1-6-3-7-5-13-9(11(15)16-2)10(14)8(7)12-4-6;1-5-2-6-4-12-8(10(14)15)9(13)7(6)11-3-5;1-4-2-5-6(9-3-4)8(11)12-7(5)10;;;/h3-5,14H,1-2H3;2-4,13H,1H3,(H,14,15);2-3H,1H3;3*1H4
InChIKeyFXKARZSHQBISJD-UHFFFAOYSA-N
XLogP5.38
TPSA211.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate?
The IUPAC name of 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate (CID 158170606) is 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate is C.C.C.COC(=O)c1ncc2cc(C)cnc2c1O.Cc1cnc2c(O)c(C(=O)O)ncc2c1.Cc1cnc2c(c1)C(=O)OC2=O.
What is the InChIKey of 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate?
The InChIKey is FXKARZSHQBISJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3.C10H8N2O3.C8H5NO3.3CH4/c1-6-3-7-5-13-9(11(15)16-2)10(14)8(7)12-4-6;1-5-2-6-4-12-8(10(14)15)9(13)7(6)11-3-5;1-4-2-5-6(9-3-4)8(11)12-7(5)10;;;/h3-5,14H,1-2H3;2-4,13H,1H3,(H,14,15);2-3H,1H3;3*1H4.
What are the key properties of 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate?
8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate has a molecular weight of 633.66 g/mol, XLogP of 5.38, 2 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylic acid;methane;3-methylfuro[3,4-b]pyridine-5,7-dione;methyl 8-hydroxy-3-methyl-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 158170606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).