(11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione

C20H18N2O3 — CID 71964007

IUPAC(11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESCOc1cccc(C=C2NC(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1
InChIInChI=1S/C20H18N2O3/c1-25-16-8-4-5-13(9-16)10-17-20(24)22-12-15-7-3-2-6-14(15)11-18(22)19(23)21-17/h2-10,18H,11-12H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyCTPDHJIBKLKSRK-SFHVURJKSA-N
MW334.38 g/mol
LogP2.12
Rot. Bonds2

About (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione

(11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 71964007) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name(11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID71964007
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESCOc1cccc(C=C2NC(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1
InChIInChI=1S/C20H18N2O3/c1-25-16-8-4-5-13(9-16)10-17-20(24)22-12-15-7-3-2-6-14(15)11-18(22)19(23)21-17/h2-10,18H,11-12H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyCTPDHJIBKLKSRK-SFHVURJKSA-N
XLogP2.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-methoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126145833
2-[(3-methoxyphenyl)methylidene]-1H-indol-3-one
CID 4773519
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873247
(1R,2E,4E,5R)-2,4-bis[(3-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98185577
(5Z)-5-[(3-methoxyphenyl)methylidene]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione;hydrochloride
CID 158616434
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
1-(3,5-dimethylphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1367873
2-imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171128369
1-benzyl-5-[(3-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 76801340
(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one
CID 51129084
(5Z)-5-[(3-methoxyphenyl)methylidene]-1,3-oxazolidine-2,4-dione
CID 70294296
(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

Frequently Asked Questions

What is the IUPAC name of (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione (CID 71964007) is (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione.
What is the SMILES notation for (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione is COc1cccc(C=C2NC(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1.
What is the InChIKey of (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is CTPDHJIBKLKSRK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-16-8-4-5-13(9-16)10-17-20(24)22-12-15-7-3-2-6-14(15)11-18(22)19(23)21-17/h2-10,18H,11-12H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
(11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 334.38 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aS)-3-[(3-methoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 71964007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).