(3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione

C13H14N2O4 — CID 139583288

IUPAC(3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione
SMILESCN1C(=O)[C@]2(O)Cc3ccccc3N2C(=O)[C@@H]1CO
InChIInChI=1S/C13H14N2O4/c1-14-10(7-16)11(17)15-9-5-3-2-4-8(9)6-13(15,19)12(14)18/h2-5,10,16,19H,6-7H2,1H3/t10-,13+/m0/s1
InChIKeyFHJQHCKBAXMQOE-GXFFZTMASA-N
MW262.26 g/mol
LogP-0.90
Rot. Bonds1

About (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione

(3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione (PubChem CID 139583288) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione.

Molecular Properties

Compound Name(3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione
PubChem CID139583288
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione
SMILESCN1C(=O)[C@]2(O)Cc3ccccc3N2C(=O)[C@@H]1CO
InChIInChI=1S/C13H14N2O4/c1-14-10(7-16)11(17)15-9-5-3-2-4-8(9)6-13(15,19)12(14)18/h2-5,10,16,19H,6-7H2,1H3/t10-,13+/m0/s1
InChIKeyFHJQHCKBAXMQOE-GXFFZTMASA-N
XLogP-0.90
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione?
The IUPAC name of (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione (CID 139583288) is (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione.
What is the SMILES notation for (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione?
The canonical SMILES for (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione is CN1C(=O)[C@]2(O)Cc3ccccc3N2C(=O)[C@@H]1CO.
What is the InChIKey of (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione?
The InChIKey is FHJQHCKBAXMQOE-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-10(7-16)11(17)15-9-5-3-2-4-8(9)6-13(15,19)12(14)18/h2-5,10,16,19H,6-7H2,1H3/t10-,13+/m0/s1.
What are the key properties of (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione?
(3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione has a molecular weight of 262.26 g/mol, XLogP of -0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10aR)-10a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10-dihydropyrazino[1,2-a]indole-1,4-dione is sourced from PubChem (CID 139583288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).