(E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride

C34H32ClN5O2 — CID 146546652

About (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride

(E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride (PubChem CID 146546652) has the molecular formula C34H32ClN5O2 and a molecular weight of 578.12 g/mol. Its IUPAC name is (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride.

Molecular Properties

• Compound Name: (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride
• PubChem CID: 146546652
• Molecular Formula: C34H32ClN5O2
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.22
• IUPAC Name: (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride
• SMILES: C#CCCCC/C=C/C(=O)NC1(c2ccc(-c3[nH+]c4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1.[Cl-]
• InChI: InChI=1S/C34H31N5O2.ClH/c1-2-3-4-5-6-10-14-30(40)36-34(20-11-21-34)26-17-15-25(16-18-26)31-27(24-12-8-7-9-13-24)23-28-29(35-31)19-22-39-32(28)37-38-33(39)41;/h1,7-10,12-19,22-23H,3-6,11,20-21H2,(H,36,40)(H,38,41);1H/b14-10+
• InChIKey: OROJRPPRRXWBGW-KMZJGFRYSA-N
• XLogP: 2.57
• TPSA: 93.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride?

The IUPAC name of (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride (CID 146546652) is (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride.

What is the SMILES notation for (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride?

The canonical SMILES for (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride is C#CCCCC/C=C/C(=O)NC1(c2ccc(-c3[nH+]c4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1.[Cl-].

What is the InChIKey of (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride?

The InChIKey is OROJRPPRRXWBGW-KMZJGFRYSA-N. The full InChI is InChI=1S/C34H31N5O2.ClH/c1-2-3-4-5-6-10-14-30(40)36-34(20-11-21-34)26-17-15-25(16-18-26)31-27(24-12-8-7-9-13-24)23-28-29(35-31)19-22-39-32(28)37-38-33(39)41;/h1,7-10,12-19,22-23H,3-6,11,20-21H2,(H,36,40)(H,38,41);1H/b14-10+;.

What are the key properties of (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride?

(E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride has a molecular weight of 578.12 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-7-ium-8-yl)phenyl]cyclobutyl]non-2-en-8-ynamide chloride is sourced from PubChem (CID 146546652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).