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

C18H25N3O5 — CID 71763203

IUPAC(6R,11aS)-6-(aminomethyl)-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]2CN
InChIInChI=1S/C18H25N3O5/c1-9-15(24-3)10-6-11-18(23)20(2)8-13(22)21(11)12(7-19)14(10)17(26-5)16(9)25-4/h11-12H,6-8,19H2,1-5H3/t11-,12-/m0/s1
InChIKeyNYAFFBKXERVGPJ-RYUDHWBXSA-N
MW363.41 g/mol
LogP0.25
Rot. Bonds4

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

(6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 71763203) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name(6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID71763203
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(6R,11aS)-6-(aminomethyl)-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]2CN
InChIInChI=1S/C18H25N3O5/c1-9-15(24-3)10-6-11-18(23)20(2)8-13(22)21(11)12(7-19)14(10)17(26-5)16(9)25-4/h11-12H,6-8,19H2,1-5H3/t11-,12-/m0/s1
InChIKeyNYAFFBKXERVGPJ-RYUDHWBXSA-N
XLogP0.25
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,11aS)-6-(aminomethyl)-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

(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
[(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
(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
(2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 59125431
(1S,10R,13S)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-10-carbaldehyde
CID 56834865
(1S,2R,13R)-5,19,21,22-tetramethoxy-6,20,24-trimethyl-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-3,15-dione
CID 91166509
(1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione
CID 71762985
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of (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) is (6R,11aS)-6-(aminomethyl)-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 (6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for (6R,11aS)-6-(aminomethyl)-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]2CN.
What is the InChIKey of (6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is NYAFFBKXERVGPJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-9-15(24-3)10-6-11-18(23)20(2)8-13(22)21(11)12(7-19)14(10)17(26-5)16(9)25-4/h11-12H,6-8,19H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of (6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
(6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 363.41 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 71763203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).