(E)-4-hydroxy-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-enamide

C34H36N5O3+ — CID 153492038

IUPAC(E)-4-hydroxy-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-enamide
SMILESCCCCCC(O)/C=C/C(=O)NC1(c2ccc(-c3[nH+]c4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C34H35N5O3/c1-2-3-5-11-26(40)16-17-30(41)36-34(19-8-20-34)25-14-12-24(13-15-25)31-27(23-9-6-4-7-10-23)22-28-29(35-31)18-21-39-32(28)37-38-33(39)42/h4,6-7,9-10,12-18,21-22,26,40H,2-3,5,8,11,19-20H2,1H3,(H,36,41)(H,38,42)/p+1/b17-16+
InChIKeyXOQKKFRVQZXPIL-WUKNDPDISA-O
MW562.69 g/mol
LogP5.32
Rot. Bonds10

About (E)-4-hydroxy-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-enamide

(E)-4-hydroxy-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-enamide (PubChem CID 153492038) has the molecular formula C34H36N5O3+ and a molecular weight of 562.69 g/mol. Its IUPAC name is (E)-4-hydroxy-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-enamide.

Molecular Properties

Compound Name(E)-4-hydroxy-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-enamide
PubChem CID153492038
Molecular FormulaC34H36N5O3+
Molecular Weight562.69 g/mol
Exact Mass562.28
IUPAC Name(E)-4-hydroxy-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-enamide
SMILESCCCCCC(O)/C=C/C(=O)NC1(c2ccc(-c3[nH+]c4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C34H35N5O3/c1-2-3-5-11-26(40)16-17-30(41)36-34(19-8-20-34)25-14-12-24(13-15-25)31-27(23-9-6-4-7-10-23)22-28-29(35-31)18-21-39-32(28)37-38-33(39)42/h4,6-7,9-10,12-18,21-22,26,40H,2-3,5,8,11,19-20H2,1H3,(H,36,41)(H,38,42)/p+1/b17-16+
InChIKeyXOQKKFRVQZXPIL-WUKNDPDISA-O
XLogP5.32
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-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-enamide?
The IUPAC name of (E)-4-hydroxy-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-enamide (CID 153492038) is (E)-4-hydroxy-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-enamide.
What is the SMILES notation for (E)-4-hydroxy-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-enamide?
The canonical SMILES for (E)-4-hydroxy-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-enamide is CCCCCC(O)/C=C/C(=O)NC1(c2ccc(-c3[nH+]c4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of (E)-4-hydroxy-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-enamide?
The InChIKey is XOQKKFRVQZXPIL-WUKNDPDISA-O. The full InChI is InChI=1S/C34H35N5O3/c1-2-3-5-11-26(40)16-17-30(41)36-34(19-8-20-34)25-14-12-24(13-15-25)31-27(23-9-6-4-7-10-23)22-28-29(35-31)18-21-39-32(28)37-38-33(39)42/h4,6-7,9-10,12-18,21-22,26,40H,2-3,5,8,11,19-20H2,1H3,(H,36,41)(H,38,42)/p+1/b17-16+.
What are the key properties of (E)-4-hydroxy-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-enamide?
(E)-4-hydroxy-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-enamide has a molecular weight of 562.69 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-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-enamide is sourced from PubChem (CID 153492038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).