1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

C22H21N7O4 — CID 156861800

IUPAC1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESCc1ncc(C#N)c2c1CC(NCCCc1cn(-c3cnc4c(n3)NC(=O)CO4)c(=O)o1)C2
InChIInChI=1S/C22H21N7O4/c1-12-16-5-14(6-17(16)13(7-23)8-25-12)24-4-2-3-15-10-29(22(31)33-15)18-9-26-21-20(27-18)28-19(30)11-32-21/h8-10,14,24H,2-6,11H2,1H3,(H,27,28,30)
InChIKeyPVRNURPNHCUREC-UHFFFAOYSA-N
MW447.46 g/mol
LogP0.82
Rot. Bonds6

About 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (PubChem CID 156861800) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
PubChem CID156861800
Molecular FormulaC22H21N7O4
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESCc1ncc(C#N)c2c1CC(NCCCc1cn(-c3cnc4c(n3)NC(=O)CO4)c(=O)o1)C2
InChIInChI=1S/C22H21N7O4/c1-12-16-5-14(6-17(16)13(7-23)8-25-12)24-4-2-3-15-10-29(22(31)33-15)18-9-26-21-20(27-18)28-19(30)11-32-21/h8-10,14,24H,2-6,11H2,1H3,(H,27,28,30)
InChIKeyPVRNURPNHCUREC-UHFFFAOYSA-N
XLogP0.82
TPSA147.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (CID 156861800) is 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is Cc1ncc(C#N)c2c1CC(NCCCc1cn(-c3cnc4c(n3)NC(=O)CO4)c(=O)o1)C2.
What is the InChIKey of 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is PVRNURPNHCUREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4/c1-12-16-5-14(6-17(16)13(7-23)8-25-12)24-4-2-3-15-10-29(22(31)33-15)18-9-26-21-20(27-18)28-19(30)11-32-21/h8-10,14,24H,2-6,11H2,1H3,(H,27,28,30).
What are the key properties of 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 447.46 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazol-5-yl]propylamino]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 156861800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).