4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione

C43H37N3O14 — CID 159561054

IUPAC4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILESC#CCCC(=O)CC(=O)OC.C#CCCc1cc(=O)oc2c1C(=O)NC(=O)C2.O=C1C=C(O)CC(=O)N1.O=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1
InChIInChI=1S/C18H13NO4.C12H9NO4.C8H10O3.C5H5NO3/c20-15-11-14-17(18(22)19-15)13(10-16(21)23-14)9-5-4-8-12-6-2-1-3-7-12;1-2-3-4-7-5-10(15)17-8-6-9(14)13-12(16)11(7)8;1-3-4-5-7(9)6-8(10)11-2;7-3-1-4(8)6-5(9)2-3/h1-3,6-7,10H,5,9,11H2,(H,19,20,22);1,5H,3-4,6H2,(H,13,14,16);1H,4-6H2,2H3;1,7H,2H2,(H,6,8,9)
InChIKeyMGPXLHVAJXIMPO-UHFFFAOYSA-N
MW819.78 g/mol
LogP1.46
Rot. Bonds8

About 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione

4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (PubChem CID 159561054) has the molecular formula C43H37N3O14 and a molecular weight of 819.78 g/mol. Its IUPAC name is 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.

Molecular Properties

Compound Name4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
PubChem CID159561054
Molecular FormulaC43H37N3O14
Molecular Weight819.78 g/mol
Exact Mass819.23
IUPAC Name4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILESC#CCCC(=O)CC(=O)OC.C#CCCc1cc(=O)oc2c1C(=O)NC(=O)C2.O=C1C=C(O)CC(=O)N1.O=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1
InChIInChI=1S/C18H13NO4.C12H9NO4.C8H10O3.C5H5NO3/c20-15-11-14-17(18(22)19-15)13(10-16(21)23-14)9-5-4-8-12-6-2-1-3-7-12;1-2-3-4-7-5-10(15)17-8-6-9(14)13-12(16)11(7)8;1-3-4-5-7(9)6-8(10)11-2;7-3-1-4(8)6-5(9)2-3/h1-3,6-7,10H,5,9,11H2,(H,19,20,22);1,5H,3-4,6H2,(H,13,14,16);1H,4-6H2,2H3;1,7H,2H2,(H,6,8,9)
InChIKeyMGPXLHVAJXIMPO-UHFFFAOYSA-N
XLogP1.46
TPSA262.53 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.78
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione with MolForge

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Launch Full Analysis

Related Compounds

4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317032
4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317159
4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 123225855
4-hydroxy-3H-pyridine-2,6-dione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 123475788
4-benzyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-cyclobutyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(cycloheptylmethyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(3-methoxypropyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-[(4-methylcyclohexyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-pent-4-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 157427420
4-ethyl-3-iodo-8H-pyrano[3,2-c]pyridine-2,5,7-trione;bis(4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione)
CID 160113503
4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 161307205
5-but-3-ynyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione;6-hydroxy-1H-pyrimidine-2,4-dione;methyl 3-oxohept-6-ynoate;5-(4-phenylbut-3-ynyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 162241667

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The IUPAC name of 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione (CID 159561054) is 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione.
What is the SMILES notation for 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The canonical SMILES for 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is C#CCCC(=O)CC(=O)OC.C#CCCc1cc(=O)oc2c1C(=O)NC(=O)C2.O=C1C=C(O)CC(=O)N1.O=C1Cc2oc(=O)cc(CCC#Cc3ccccc3)c2C(=O)N1.
What is the InChIKey of 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The InChIKey is MGPXLHVAJXIMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4.C12H9NO4.C8H10O3.C5H5NO3/c20-15-11-14-17(18(22)19-15)13(10-16(21)23-14)9-5-4-8-12-6-2-1-3-7-12;1-2-3-4-7-5-10(15)17-8-6-9(14)13-12(16)11(7)8;1-3-4-5-7(9)6-8(10)11-2;7-3-1-4(8)6-5(9)2-3/h1-3,6-7,10H,5,9,11H2,(H,19,20,22);1,5H,3-4,6H2,(H,13,14,16);1H,4-6H2,2H3;1,7H,2H2,(H,6,8,9).
What are the key properties of 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione has a molecular weight of 819.78 g/mol, XLogP of 1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione;4-hydroxy-3H-pyridine-2,6-dione;methyl 3-oxohept-6-ynoate;4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione is sourced from PubChem (CID 159561054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).