6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide

C21H19N3O3 — CID 59877154

IUPAC6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2c[nH]c3c(C)nc(C#CCO)cc3c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-13-5-7-15(8-6-13)11-23-21(27)18-12-22-19-14(2)24-16(4-3-9-25)10-17(19)20(18)26/h5-8,10,12,25H,9,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyHQGIOSPFJLGAGC-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.81
Rot. Bonds3

About 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide

6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide (PubChem CID 59877154) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide
PubChem CID59877154
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2c[nH]c3c(C)nc(C#CCO)cc3c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-13-5-7-15(8-6-13)11-23-21(27)18-12-22-19-14(2)24-16(4-3-9-25)10-17(19)20(18)26/h5-8,10,12,25H,9,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyHQGIOSPFJLGAGC-UHFFFAOYSA-N
XLogP1.81
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide?
The IUPAC name of 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide (CID 59877154) is 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide is Cc1ccc(CNC(=O)c2c[nH]c3c(C)nc(C#CCO)cc3c2=O)cc1.
What is the InChIKey of 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide?
The InChIKey is HQGIOSPFJLGAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-5-7-15(8-6-13)11-23-21(27)18-12-22-19-14(2)24-16(4-3-9-25)10-17(19)20(18)26/h5-8,10,12,25H,9,11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide?
6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyprop-1-ynyl)-8-methyl-N-[(4-methylphenyl)methyl]-4-oxo-1H-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 59877154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).