2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C19H22N6O4 — CID 51694897

About 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 51694897) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 51694897
• Molecular Formula: C19H22N6O4
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.17
• IUPAC Name: 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(CC(N)=O)nc12
• InChI: InChI=1S/C19H22N6O4/c1-4-8-23-17(28)13-7-6-12(16(27)21-11(3)5-2)9-14(13)25-18(23)22-24(19(25)29)10-15(20)26/h4,6-7,9,11H,1,5,8,10H2,2-3H3,(H2,20,26)(H,21,27)/t11-/m0/s1
• InChIKey: GEEBCESBWTVHQI-NSHDSACASA-N
• XLogP: 0.01
• TPSA: 133.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 51694897) is 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(CC(N)=O)nc12.

What is the InChIKey of 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is GEEBCESBWTVHQI-NSHDSACASA-N. The full InChI is InChI=1S/C19H22N6O4/c1-4-8-23-17(28)13-7-6-12(16(27)21-11(3)5-2)9-14(13)25-18(23)22-24(19(25)29)10-15(20)26/h4,6-7,9,11H,1,5,8,10H2,2-3H3,(H2,20,26)(H,21,27)/t11-/m0/s1.

What are the key properties of 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-2-oxoethyl)-N-[(2S)-butan-2-yl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 51694897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).