butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

C23H23N3O6 — CID 67110327

IUPACbutyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c2ccc(Oc3ccc4oc(N(C)C)nc4c3)cc2c1O
InChIInChI=1S/C23H23N3O6/c1-4-5-10-30-22(29)19-20(27)16-11-13(6-8-15(16)21(28)25-19)31-14-7-9-18-17(12-14)24-23(32-18)26(2)3/h6-9,11-12,27H,4-5,10H2,1-3H3,(H,25,28)
InChIKeyJYDBYHICTNCRQN-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.19
Rot. Bonds7

About butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 67110327) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID67110327
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namebutyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c2ccc(Oc3ccc4oc(N(C)C)nc4c3)cc2c1O
InChIInChI=1S/C23H23N3O6/c1-4-5-10-30-22(29)19-20(27)16-11-13(6-8-15(16)21(28)25-19)31-14-7-9-18-17(12-14)24-23(32-18)26(2)3/h6-9,11-12,27H,4-5,10H2,1-3H3,(H,25,28)
InChIKeyJYDBYHICTNCRQN-UHFFFAOYSA-N
XLogP4.19
TPSA117.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate (CID 67110327) is butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate is CCCCOC(=O)c1[nH]c(=O)c2ccc(Oc3ccc4oc(N(C)C)nc4c3)cc2c1O.
What is the InChIKey of butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is JYDBYHICTNCRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-4-5-10-30-22(29)19-20(27)16-11-13(6-8-15(16)21(28)25-19)31-14-7-9-18-17(12-14)24-23(32-18)26(2)3/h6-9,11-12,27H,4-5,10H2,1-3H3,(H,25,28).
What are the key properties of butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 67110327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).