5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C32H30N4O4 — CID 156780511

About 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 156780511) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 156780511
• Molecular Formula: C32H30N4O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.23
• IUPAC Name: 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: C=CCOc1ccccc1C(c1ccccn1)N1CN(CC=C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21
• InChI: InChI=1S/C32H30N4O4/c1-3-19-34-23-36(29(26-15-10-11-18-33-26)25-14-8-9-16-28(25)39-21-4-2)35-20-17-27(37)31(30(35)32(34)38)40-22-24-12-6-5-7-13-24/h3-18,20,29H,1-2,19,21-23H2
• InChIKey: VLHGHYRGLPXUEC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 156780511) is 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C=CCOc1ccccc1C(c1ccccn1)N1CN(CC=C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.

What is the InChIKey of 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is VLHGHYRGLPXUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4/c1-3-19-34-23-36(29(26-15-10-11-18-33-26)25-14-8-9-16-28(25)39-21-4-2)35-20-17-27(37)31(30(35)32(34)38)40-22-24-12-6-5-7-13-24/h3-18,20,29H,1-2,19,21-23H2.

What are the key properties of 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 534.62 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenylmethoxy-1-[(2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 156780511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).