2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate

C58H54N4O11 — CID 159967183

IUPAC2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate
SMILESC=C(C=O)Cc1ccccc1.CC(C)OC(=O)c1ncc(Cc2ccccc2)cc1CO.COC(=O)c1ncc2cc(Cc3ccccc3)cnc2c1O.O=C(O)c1cc(Cc2ccccc2)cnc1C(=O)O
InChIInChI=1S/C17H14N2O3.C17H19NO3.C14H11NO4.C10H10O/c1-22-17(21)15-16(20)14-13(10-19-15)8-12(9-18-14)7-11-5-3-2-4-6-11;1-12(2)21-17(20)16-15(11-19)9-14(10-18-16)8-13-6-4-3-5-7-13;16-13(17)11-7-10(8-15-12(11)14(18)19)6-9-4-2-1-3-5-9;1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-10,20H,7H2,1H3;3-7,9-10,12,19H,8,11H2,1-2H3;1-5,7-8H,6H2,(H,16,17)(H,18,19);2-6,8H,1,7H2
InChIKeyOEBUMKWLHGMDLL-UHFFFAOYSA-N
MW983.09 g/mol
LogP9.50
Rot. Bonds15

About 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate

2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate (PubChem CID 159967183) has the molecular formula C58H54N4O11 and a molecular weight of 983.09 g/mol. Its IUPAC name is 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate
PubChem CID159967183
Molecular FormulaC58H54N4O11
Molecular Weight983.09 g/mol
Exact Mass982.38
IUPAC Name2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate
SMILESC=C(C=O)Cc1ccccc1.CC(C)OC(=O)c1ncc(Cc2ccccc2)cc1CO.COC(=O)c1ncc2cc(Cc3ccccc3)cnc2c1O.O=C(O)c1cc(Cc2ccccc2)cnc1C(=O)O
InChIInChI=1S/C17H14N2O3.C17H19NO3.C14H11NO4.C10H10O/c1-22-17(21)15-16(20)14-13(10-19-15)8-12(9-18-14)7-11-5-3-2-4-6-11;1-12(2)21-17(20)16-15(11-19)9-14(10-18-16)8-13-6-4-3-5-7-13;16-13(17)11-7-10(8-15-12(11)14(18)19)6-9-4-2-1-3-5-9;1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-10,20H,7H2,1H3;3-7,9-10,12,19H,8,11H2,1-2H3;1-5,7-8H,6H2,(H,16,17)(H,18,19);2-6,8H,1,7H2
InChIKeyOEBUMKWLHGMDLL-UHFFFAOYSA-N
XLogP9.50
TPSA236.29 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.09
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate?
The IUPAC name of 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate (CID 159967183) is 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate?
The canonical SMILES for 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate is C=C(C=O)Cc1ccccc1.CC(C)OC(=O)c1ncc(Cc2ccccc2)cc1CO.COC(=O)c1ncc2cc(Cc3ccccc3)cnc2c1O.O=C(O)c1cc(Cc2ccccc2)cnc1C(=O)O.
What is the InChIKey of 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate?
The InChIKey is OEBUMKWLHGMDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3.C17H19NO3.C14H11NO4.C10H10O/c1-22-17(21)15-16(20)14-13(10-19-15)8-12(9-18-14)7-11-5-3-2-4-6-11;1-12(2)21-17(20)16-15(11-19)9-14(10-18-16)8-13-6-4-3-5-7-13;16-13(17)11-7-10(8-15-12(11)14(18)19)6-9-4-2-1-3-5-9;1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-10,20H,7H2,1H3;3-7,9-10,12,19H,8,11H2,1-2H3;1-5,7-8H,6H2,(H,16,17)(H,18,19);2-6,8H,1,7H2.
What are the key properties of 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate?
2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate has a molecular weight of 983.09 g/mol, XLogP of 9.50, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylprop-2-enal;5-benzylpyridine-2,3-dicarboxylic acid;methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate;propan-2-yl 5-benzyl-3-(hydroxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 159967183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).