(6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione

C18H24N2O6 — CID 102577795

IUPAC(6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
SMILESCOc1c(C)c(OC)c(OC)c2c1C[C@H]1C(=O)N(C)CC(=O)N1[C@@H]2CO
InChIInChI=1S/C18H24N2O6/c1-9-15(24-3)10-6-11-18(23)19(2)7-13(22)20(11)12(8-21)14(10)17(26-5)16(9)25-4/h11-12,21H,6-8H2,1-5H3/t11-,12+/m0/s1
InChIKeyOLFCXFMACHWEHG-NWDGAFQWSA-N
MW364.40 g/mol
LogP0.28
Rot. Bonds4

About (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione

(6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 102577795) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name(6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID102577795
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
SMILESCOc1c(C)c(OC)c(OC)c2c1C[C@H]1C(=O)N(C)CC(=O)N1[C@@H]2CO
InChIInChI=1S/C18H24N2O6/c1-9-15(24-3)10-6-11-18(23)19(2)7-13(22)20(11)12(8-21)14(10)17(26-5)16(9)25-4/h11-12,21H,6-8H2,1-5H3/t11-,12+/m0/s1
InChIKeyOLFCXFMACHWEHG-NWDGAFQWSA-N
XLogP0.28
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione with MolForge

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Related Compounds

(6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 71763203
[(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 122377510
(6S,11aS)-6-[(1,3-dioxoisoindol-2-yl)methyl]-10-hydroxy-7,8-dimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 71763443
propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
CID 102169068
(5R,13aS)-13-(dimethylamino)-1,12-dihydroxy-5-(hydroxymethyl)-3,4,9,11-tetramethoxy-2,10-dimethyl-8,13,13a,14-tetrahydro-5H-isoquinolino[3,2-b][3]benzazepin-7-one
CID 155129300
(10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 59878411
(10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one
CID 59878408
bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;(1R,2S,10R,12R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile;(1R,2S,10R,13S)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaen-12-one;sulfanylidene-[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 158658414
(1S,2R,10R)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 91212920
5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 20617328
(10S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
CID 59878455
(1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
CID 91297257

Frequently Asked Questions

What is the IUPAC name of (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione (CID 102577795) is (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione.
What is the SMILES notation for (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione is COc1c(C)c(OC)c(OC)c2c1C[C@H]1C(=O)N(C)CC(=O)N1[C@@H]2CO.
What is the InChIKey of (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is OLFCXFMACHWEHG-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-9-15(24-3)10-6-11-18(23)19(2)7-13(22)20(11)12(8-21)14(10)17(26-5)16(9)25-4/h11-12,21H,6-8H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
(6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 364.40 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 102577795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).