1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione

C21H24N2O8 — CID 139585027

IUPAC1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione
SMILESCc1cc(=O)[nH]c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(cc12)c(C)cc(=O)n3C
InChIInChI=1S/C21H24N2O8/c1-8-4-13(25)22-15-10(8)6-11-9(2)5-14(26)23(3)16(11)20(15)31-21-19(29)18(28)17(27)12(7-24)30-21/h4-6,12,17-19,21,24,27-29H,7H2,1-3H3,(H,22,25)/t12-,17-,18+,19-,21+/m1/s1
InChIKeyWZSDZTIYWMMDGG-VIVOITHDSA-N
MW432.43 g/mol
LogP-0.82
Rot. Bonds3

About 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione

1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione (PubChem CID 139585027) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione.

Molecular Properties

Compound Name1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione
PubChem CID139585027
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione
SMILESCc1cc(=O)[nH]c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(cc12)c(C)cc(=O)n3C
InChIInChI=1S/C21H24N2O8/c1-8-4-13(25)22-15-10(8)6-11-9(2)5-14(26)23(3)16(11)20(15)31-21-19(29)18(28)17(27)12(7-24)30-21/h4-6,12,17-19,21,24,27-29H,7H2,1-3H3,(H,22,25)/t12-,17-,18+,19-,21+/m1/s1
InChIKeyWZSDZTIYWMMDGG-VIVOITHDSA-N
XLogP-0.82
TPSA154.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione?
The IUPAC name of 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione (CID 139585027) is 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione.
What is the SMILES notation for 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione?
The canonical SMILES for 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione is Cc1cc(=O)[nH]c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(cc12)c(C)cc(=O)n3C.
What is the InChIKey of 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione?
The InChIKey is WZSDZTIYWMMDGG-VIVOITHDSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-8-4-13(25)22-15-10(8)6-11-9(2)5-14(26)23(3)16(11)20(15)31-21-19(29)18(28)17(27)12(7-24)30-21/h4-6,12,17-19,21,24,27-29H,7H2,1-3H3,(H,22,25)/t12-,17-,18+,19-,21+/m1/s1.
What are the key properties of 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione?
1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione has a molecular weight of 432.43 g/mol, XLogP of -0.82, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,2-g]quinoline-2,8-dione is sourced from PubChem (CID 139585027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).