4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione

C19H16N2O4 — CID 58317166

IUPAC4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILES[C-]#[N+]c1ccc(-c2c(CCCC)c3c(oc2=O)CC(=O)NC3=O)cc1
InChIInChI=1S/C19H16N2O4/c1-3-4-5-13-16(11-6-8-12(20-2)9-7-11)19(24)25-14-10-15(22)21-18(23)17(13)14/h6-9H,3-5,10H2,1H3,(H,21,22,23)
InChIKeyDHIQNUZUMVAHEB-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.01
Rot. Bonds4

About 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione

4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (PubChem CID 58317166) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.

Molecular Properties

Compound Name4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
PubChem CID58317166
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILES[C-]#[N+]c1ccc(-c2c(CCCC)c3c(oc2=O)CC(=O)NC3=O)cc1
InChIInChI=1S/C19H16N2O4/c1-3-4-5-13-16(11-6-8-12(20-2)9-7-11)19(24)25-14-10-15(22)21-18(23)17(13)14/h6-9H,3-5,10H2,1H3,(H,21,22,23)
InChIKeyDHIQNUZUMVAHEB-UHFFFAOYSA-N
XLogP3.01
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-ethylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 16008358
(2-oxo-3-phenyl-1H-quinolin-4-yl) acetate
CID 145963729
N-[4-[(2-methylidene-5-oxofuran-3-yl)methyl]phenyl]-2-phenylacetamide
CID 137651679
3-methyl-N-(4-methylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 6622239
4-Acetoxy-3-benzyl-carbostyril
CID 129647094
N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-4-yl)phenyl]acetamide
CID 2839063
N-[4-(2,5-dioxo-2,5-dihydrofuran-3-yl)phenyl]acetamide
CID 46863118
(3-benzyl-2,5-dioxo-6H-pyrano[3,2-c]quinolin-4-yl) acetate
CID 2784457
N-[4-[3-(4-amino-3-ethyl-5-methylphenyl)-2,6-dioxofuro[2,3-f][1]benzofuran-7-yl]phenyl]acetamide
CID 53791118
2-[4-hydroxy-6-oxo-5-(1-phenylpropyl)pyran-2-yl]-N-phenylacetamide
CID 54735929
N-[4-(4-butyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-3-yl)phenyl]acetamide
CID 58317048
4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317105

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The IUPAC name of 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (CID 58317166) is 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.
What is the SMILES notation for 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The canonical SMILES for 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is [C-]#[N+]c1ccc(-c2c(CCCC)c3c(oc2=O)CC(=O)NC3=O)cc1.
What is the InChIKey of 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The InChIKey is DHIQNUZUMVAHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-3-4-5-13-16(11-6-8-12(20-2)9-7-11)19(24)25-14-10-15(22)21-18(23)17(13)14/h6-9H,3-5,10H2,1H3,(H,21,22,23).
What are the key properties of 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione has a molecular weight of 336.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is sourced from PubChem (CID 58317166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).