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

C26H22N2O3 — CID 4888137

IUPAC3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1NC(=Cc2ccc(OCc3ccccc3)cc2)C(=O)N2Cc3ccccc3CC12
InChIInChI=1S/C26H22N2O3/c29-25-24-15-20-8-4-5-9-21(20)16-28(24)26(30)23(27-25)14-18-10-12-22(13-11-18)31-17-19-6-2-1-3-7-19/h1-14,24H,15-17H2,(H,27,29)
InChIKeyMQEVTJHPRJYASZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.69
Rot. Bonds4

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

3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 4888137) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID4888137
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1NC(=Cc2ccc(OCc3ccccc3)cc2)C(=O)N2Cc3ccccc3CC12
InChIInChI=1S/C26H22N2O3/c29-25-24-15-20-8-4-5-9-21(20)16-28(24)26(30)23(27-25)14-18-10-12-22(13-11-18)31-17-19-6-2-1-3-7-19/h1-14,24H,15-17H2,(H,27,29)
InChIKeyMQEVTJHPRJYASZ-UHFFFAOYSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione with MolForge

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Related Compounds

(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4167282
(5E)-3-[(4-chlorophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6383605
5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126004185
(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
CID 17386127
(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126234865
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71452171
3-[[4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126202491
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione (CID 4888137) is 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione.
What is the SMILES notation for 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione is O=C1NC(=Cc2ccc(OCc3ccccc3)cc2)C(=O)N2Cc3ccccc3CC12.
What is the InChIKey of 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is MQEVTJHPRJYASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-25-24-15-20-8-4-5-9-21(20)16-28(24)26(30)23(27-25)14-18-10-12-22(13-11-18)31-17-19-6-2-1-3-7-19/h1-14,24H,15-17H2,(H,27,29).
What are the key properties of 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione?
3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 410.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylmethoxyphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 4888137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).