3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile

C21H18N4O2 — CID 70916020

IUPAC3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile
SMILESCN1C(=O)C2(C)Cc3ccccc3CN2C(=O)/C1=C/c1cccnc1C#N
InChIInChI=1S/C21H18N4O2/c1-21-11-15-6-3-4-7-16(15)13-25(21)19(26)18(24(2)20(21)27)10-14-8-5-9-23-17(14)12-22/h3-10H,11,13H2,1-2H3/b18-10-
InChIKeyTZQZGYVOTDSQMF-ZDLGFXPLSA-N
MW358.40 g/mol
LogP2.11
Rot. Bonds1

About 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile

3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile (PubChem CID 70916020) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile
PubChem CID70916020
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile
SMILESCN1C(=O)C2(C)Cc3ccccc3CN2C(=O)/C1=C/c1cccnc1C#N
InChIInChI=1S/C21H18N4O2/c1-21-11-15-6-3-4-7-16(15)13-25(21)19(26)18(24(2)20(21)27)10-14-8-5-9-23-17(14)12-22/h3-10H,11,13H2,1-2H3/b18-10-
InChIKeyTZQZGYVOTDSQMF-ZDLGFXPLSA-N
XLogP2.11
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile (CID 70916020) is 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile is CN1C(=O)C2(C)Cc3ccccc3CN2C(=O)/C1=C/c1cccnc1C#N.
What is the InChIKey of 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile?
The InChIKey is TZQZGYVOTDSQMF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-21-11-15-6-3-4-7-16(15)13-25(21)19(26)18(24(2)20(21)27)10-14-8-5-9-23-17(14)12-22/h3-10H,11,13H2,1-2H3/b18-10-.
What are the key properties of 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile?
3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(2,11a-dimethyl-1,4-dioxo-6,11-dihydropyrazino[1,2-b]isoquinolin-3-ylidene)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 70916020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).