(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

C25H25N3O7 — CID 71763443

IUPAC(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
SMILESCOc1c(C)c(O)c2c(c1OC)[C@@H](CN1C(=O)c3ccccc3C1=O)N1C(=O)CN(C)C(=O)[C@@H]1C2
InChIInChI=1S/C25H25N3O7/c1-12-20(30)15-9-16-25(33)26(2)11-18(29)28(16)17(19(15)22(35-4)21(12)34-3)10-27-23(31)13-7-5-6-8-14(13)24(27)32/h5-8,16-17,30H,9-11H2,1-4H3/t16-,17+/m0/s1
InChIKeyKRDZQAAQNUTXAO-DLBZAZTESA-N
MW479.49 g/mol
LogP1.28
Rot. Bonds4

About (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

(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 (PubChem CID 71763443) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71763443
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name(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
SMILESCOc1c(C)c(O)c2c(c1OC)[C@@H](CN1C(=O)c3ccccc3C1=O)N1C(=O)CN(C)C(=O)[C@@H]1C2
InChIInChI=1S/C25H25N3O7/c1-12-20(30)15-9-16-25(33)26(2)11-18(29)28(16)17(19(15)22(35-4)21(12)34-3)10-27-23(31)13-7-5-6-8-14(13)24(27)32/h5-8,16-17,30H,9-11H2,1-4H3/t16-,17+/m0/s1
InChIKeyKRDZQAAQNUTXAO-DLBZAZTESA-N
XLogP1.28
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione
CID 101450163
(1R,10R,12R,13R)-10-[(1,3-dioxoisoindol-2-yl)methyl]-5,7,8,19-tetrahydroxy-18-methoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile
CID 90744345
(1R,2S,13R,15R,16R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
CID 89038199
(1R,13R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
CID 54193184
(1S,2S,13R,15R,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
CID 89038193
(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
(13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-6,20,24-trimethyl-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-15-carbonitrile
CID 59874618
[(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate
CID 59064423
(2R,8R)-2-(4-hydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175673434
[(1S,2S,13R,15R,16S)-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate
CID 89038208

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(C)c(O)c2c(c1OC)[C@@H](CN1C(=O)c3ccccc3C1=O)N1C(=O)CN(C)C(=O)[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is KRDZQAAQNUTXAO-DLBZAZTESA-N. The full InChI is InChI=1S/C25H25N3O7/c1-12-20(30)15-9-16-25(33)26(2)11-18(29)28(16)17(19(15)22(35-4)21(12)34-3)10-27-23(31)13-7-5-6-8-14(13)24(27)32/h5-8,16-17,30H,9-11H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.49 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71763443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).