4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

C27H33N3O5 — CID 145200850

IUPAC4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
SMILESC#C/C=C\N=C\CCCO/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O
InChIInChI=1S/C27H33N3O5/c1-6-8-13-19-22(23-20(33-4)14-12-15-21(23)34-5)25(31)24(26(32)30-19)27(28-3)35-18-11-10-17-29-16-9-7-2/h2,9,12,14-17H,6,8,10-11,13,18H2,1,3-5H3,(H2,30,31,32)/b16-9-,28-27-,29-17+
InChIKeyDBISEUJPZIOIQU-JYYLSMIVSA-N
MW479.58 g/mol
LogP4.50
Rot. Bonds12

About 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (PubChem CID 145200850) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

Molecular Properties

Compound Name4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
PubChem CID145200850
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
SMILESC#C/C=C\N=C\CCCO/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O
InChIInChI=1S/C27H33N3O5/c1-6-8-13-19-22(23-20(33-4)14-12-15-21(23)34-5)25(31)24(26(32)30-19)27(28-3)35-18-11-10-17-29-16-9-7-2/h2,9,12,14-17H,6,8,10-11,13,18H2,1,3-5H3,(H2,30,31,32)/b16-9-,28-27-,29-17+
InChIKeyDBISEUJPZIOIQU-JYYLSMIVSA-N
XLogP4.50
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The IUPAC name of 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (CID 145200850) is 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.
What is the SMILES notation for 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The canonical SMILES for 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is C#C/C=C\N=C\CCCO/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O.
What is the InChIKey of 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The InChIKey is DBISEUJPZIOIQU-JYYLSMIVSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-6-8-13-19-22(23-20(33-4)14-12-15-21(23)34-5)25(31)24(26(32)30-19)27(28-3)35-18-11-10-17-29-16-9-7-2/h2,9,12,14-17H,6,8,10-11,13,18H2,1,3-5H3,(H2,30,31,32)/b16-9-,28-27-,29-17+.
What are the key properties of 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate has a molecular weight of 479.58 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is sourced from PubChem (CID 145200850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).