butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate

C26H24N4O5S — CID 67110404

IUPACbutyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc4nc(N5CCOCC5)sc4c3)cc2c1O
InChIInChI=1S/C26H24N4O5S/c1-2-3-10-34-25(32)23-24(31)19-13-16(4-6-18(19)21(15-27)28-23)35-17-5-7-20-22(14-17)36-26(29-20)30-8-11-33-12-9-30/h4-7,13-14,31H,2-3,8-12H2,1H3
InChIKeyQXOQXTDTZORARJ-UHFFFAOYSA-N
MW504.57 g/mol
LogP5.01
Rot. Bonds7

About butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate

butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate (PubChem CID 67110404) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate
PubChem CID67110404
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Namebutyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc4nc(N5CCOCC5)sc4c3)cc2c1O
InChIInChI=1S/C26H24N4O5S/c1-2-3-10-34-25(32)23-24(31)19-13-16(4-6-18(19)21(15-27)28-23)35-17-5-7-20-22(14-17)36-26(29-20)30-8-11-33-12-9-30/h4-7,13-14,31H,2-3,8-12H2,1H3
InChIKeyQXOQXTDTZORARJ-UHFFFAOYSA-N
XLogP5.01
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate?
The IUPAC name of butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate (CID 67110404) is butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate is CCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc4nc(N5CCOCC5)sc4c3)cc2c1O.
What is the InChIKey of butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate?
The InChIKey is QXOQXTDTZORARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-2-3-10-34-25(32)23-24(31)19-13-16(4-6-18(19)21(15-27)28-23)35-17-5-7-20-22(14-17)36-26(29-20)30-8-11-33-12-9-30/h4-7,13-14,31H,2-3,8-12H2,1H3.
What are the key properties of butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate?
butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate is sourced from PubChem (CID 67110404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).