Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

C₂₆H₂₁N₅O₃ — CID 155947022

About Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (PubChem CID 155947022) has the molecular formula C₂₆H₂₁N₅O₃ and a molecular weight of 451.49 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

• Compound Name: Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
• PubChem CID: 155947022
• Molecular Formula: C₂₆H₂₁N₅O₃
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.16
• IUPAC Name: phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
• SMILES: COc1cccc(/C=C(\C(=O)OCc2nc3ccccc3c3ccccc23)n2nnnc2C)c1
• InChI: InChI=1S/C26H21N5O3/c1-17-28-29-30-31(17)25(15-18-8-7-9-19(14-18)33-2)26(32)34-16-24-22-12-4-3-10-20(22)21-11-5-6-13-23(21)27-24/h3-15H,16H2,1-2H3/b25-15+
• InChIKey: UFYAAUVKSPRSHI-MFKUBSTISA-N
• XLogP: 4.43
• TPSA: 92.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The IUPAC name of Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (CID 155947022) is phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

What is the SMILES notation for Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The canonical SMILES for Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is COc1cccc(/C=C(\C(=O)OCc2nc3ccccc3c3ccccc23)n2nnnc2C)c1.

What is the InChIKey of Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

The InChIKey is UFYAAUVKSPRSHI-MFKUBSTISA-N. The full InChI is InChI=1S/C26H21N5O3/c1-17-28-29-30-31(17)25(15-18-8-7-9-19(14-18)33-2)26(32)34-16-24-22-12-4-3-10-20(22)21-11-5-6-13-23(21)27-24/h3-15H,16H2,1-2H3/b25-15+.

What are the key properties of Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?

Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate has a molecular weight of 451.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 155947022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155947022 — identifiers, structure, computed properties (public domain)

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