(3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione

C29H27BrN2O6 — CID 177470644

IUPAC(3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESCOc1ccc(/C=C2/NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@@H](c4ccc(Br)cc4)N3C2=O)cc1OC
InChIInChI=1S/C29H27BrN2O6/c1-35-23-10-5-16(12-24(23)36-2)11-21-29(34)32-22(28(33)31-21)13-18-14-25(37-3)26(38-4)15-20(18)27(32)17-6-8-19(30)9-7-17/h5-12,14-15,22,27H,13H2,1-4H3,(H,31,33)/b21-11+/t22-,27+/m0/s1
InChIKeyMOVKNIFTYATSOA-OIHSIZGTSA-N
MW579.45 g/mol
LogP4.50
Rot. Bonds6

About (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione

(3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 177470644) has the molecular formula C29H27BrN2O6 and a molecular weight of 579.45 g/mol. Its IUPAC name is (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name(3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID177470644
Molecular FormulaC29H27BrN2O6
Molecular Weight579.45 g/mol
Exact Mass578.11
IUPAC Name(3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESCOc1ccc(/C=C2/NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@@H](c4ccc(Br)cc4)N3C2=O)cc1OC
InChIInChI=1S/C29H27BrN2O6/c1-35-23-10-5-16(12-24(23)36-2)11-21-29(34)32-22(28(33)31-21)13-18-14-25(37-3)26(38-4)15-20(18)27(32)17-6-8-19(30)9-7-17/h5-12,14-15,22,27H,13H2,1-4H3,(H,31,33)/b21-11+/t22-,27+/m0/s1
InChIKeyMOVKNIFTYATSOA-OIHSIZGTSA-N
XLogP4.50
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione (CID 177470644) is (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione.
What is the SMILES notation for (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione is COc1ccc(/C=C2/NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@@H](c4ccc(Br)cc4)N3C2=O)cc1OC.
What is the InChIKey of (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is MOVKNIFTYATSOA-OIHSIZGTSA-N. The full InChI is InChI=1S/C29H27BrN2O6/c1-35-23-10-5-16(12-24(23)36-2)11-21-29(34)32-22(28(33)31-21)13-18-14-25(37-3)26(38-4)15-20(18)27(32)17-6-8-19(30)9-7-17/h5-12,14-15,22,27H,13H2,1-4H3,(H,31,33)/b21-11+/t22-,27+/m0/s1.
What are the key properties of (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
(3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 579.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 177470644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).