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

C21H18N2O4 — CID 58317161

IUPAC4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILES[C-]#[N+]c1ccc(-c2c(CCC3CCC3)c3c(oc2=O)CC(=O)NC3=O)cc1
InChIInChI=1S/C21H18N2O4/c1-22-14-8-6-13(7-9-14)18-15(10-5-12-3-2-4-12)19-16(27-21(18)26)11-17(24)23-20(19)25/h6-9,12H,2-5,10-11H2,(H,23,24,25)
InChIKeyASNOYYYPMJIHLW-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.40
Rot. Bonds4

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

4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (PubChem CID 58317161) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.

Molecular Properties

Compound Name4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
PubChem CID58317161
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILES[C-]#[N+]c1ccc(-c2c(CCC3CCC3)c3c(oc2=O)CC(=O)NC3=O)cc1
InChIInChI=1S/C21H18N2O4/c1-22-14-8-6-13(7-9-14)18-15(10-5-12-3-2-4-12)19-16(27-21(18)26)11-17(24)23-20(19)25/h6-9,12H,2-5,10-11H2,(H,23,24,25)
InChIKeyASNOYYYPMJIHLW-UHFFFAOYSA-N
XLogP3.40
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.40
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'}

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Related Compounds

4-(2-cyclobutylethyl)-3-(4-fluorophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317075
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
4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317166
4-(2-cyclobutylethyl)-3-phenyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317181
4-(2-cyclobutylethyl)-3-(4-methylphenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317200
N-[4-[4-(2-cyclobutylethyl)-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-3-yl]phenyl]acetamide
CID 58317227
N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 59304615
5-butyl-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304626
5-(2-cyclobutylethyl)-6-(4-isocyanophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304785
7-methyl-3-(4-nitrophenyl)-6H-pyrano[3,2-c]pyridine-2,5-dione
CID 10661772
N-[4-(2-amino-2-oxoethyl)phenyl]-4-methyl-2-oxo-6-(3-phenylpropyl)-2H-pyran-3-carboxamide
CID 171387353

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The IUPAC name of 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (CID 58317161) is 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.
What is the SMILES notation for 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The canonical SMILES for 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is [C-]#[N+]c1ccc(-c2c(CCC3CCC3)c3c(oc2=O)CC(=O)NC3=O)cc1.
What is the InChIKey of 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The InChIKey is ASNOYYYPMJIHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-22-14-8-6-13(7-9-14)18-15(10-5-12-3-2-4-12)19-16(27-21(18)26)11-17(24)23-20(19)25/h6-9,12H,2-5,10-11H2,(H,23,24,25).
What are the key properties of 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione has a molecular weight of 362.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is sourced from PubChem (CID 58317161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).