[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide

C28H15N9O5 — CID 87697603

About [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide

[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide (PubChem CID 87697603) has the molecular formula C28H15N9O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide
• PubChem CID: 87697603
• Molecular Formula: C28H15N9O5
• Molecular Weight: 557.49 g/mol
• Exact Mass: 557.12
• IUPAC Name: [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide
• SMILES: CC(=O)ON=C1c2ccccc2-c2nc(C(N)=O)c(C#N)nc21.N#Cc1nc2c(nc1C(N)=O)-c1ccccc1C2=O
• InChI: InChI=1S/C15H9N5O3.C13H6N4O2/c1-7(21)23-20-12-9-5-3-2-4-8(9)11-14(12)18-10(6-16)13(19-11)15(17)22;14-5-8-10(13(15)19)17-9-6-3-1-2-4-7(6)12(18)11(9)16-8/h2-5H,1H3,(H2,17,22);1-4H,(H2,15,19)
• InChIKey: CAHPKYXWWKWLSA-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 241.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide?

The IUPAC name of [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide (CID 87697603) is [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide.

What is the SMILES notation for [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide?

The canonical SMILES for [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide is CC(=O)ON=C1c2ccccc2-c2nc(C(N)=O)c(C#N)nc21.N#Cc1nc2c(nc1C(N)=O)-c1ccccc1C2=O.

What is the InChIKey of [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide?

The InChIKey is CAHPKYXWWKWLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O3.C13H6N4O2/c1-7(21)23-20-12-9-5-3-2-4-8(9)11-14(12)18-10(6-16)13(19-11)15(17)22;14-5-8-10(13(15)19)17-9-6-3-1-2-4-7(6)12(18)11(9)16-8/h2-5H,1H3,(H2,17,22);1-4H,(H2,15,19).

What are the key properties of [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide?

[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide has a molecular weight of 557.49 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate;2-cyano-9-oxoindeno[1,2-b]pyrazine-3-carboxamide is sourced from PubChem (CID 87697603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).