butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate

C22H19N5O4 — CID 142696956

IUPACbutyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc4nn(C)nc4c3)cc2c1O
InChIInChI=1S/C22H19N5O4/c1-3-4-9-30-22(29)20-21(28)16-10-13(5-7-15(16)19(12-23)24-20)31-14-6-8-17-18(11-14)26-27(2)25-17/h5-8,10-11,28H,3-4,9H2,1-2H3
InChIKeyNWMVVVXZAGVDGV-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.84
Rot. Bonds6

About butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate

butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate (PubChem CID 142696956) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate
PubChem CID142696956
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Namebutyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc4nn(C)nc4c3)cc2c1O
InChIInChI=1S/C22H19N5O4/c1-3-4-9-30-22(29)20-21(28)16-10-13(5-7-15(16)19(12-23)24-20)31-14-6-8-17-18(11-14)26-27(2)25-17/h5-8,10-11,28H,3-4,9H2,1-2H3
InChIKeyNWMVVVXZAGVDGV-UHFFFAOYSA-N
XLogP3.84
TPSA123.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 1-cyano-4-hydroxy-6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxy]isoquinoline-3-carboxylate
CID 67110404
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875

Frequently Asked Questions

What is the IUPAC name of butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate (CID 142696956) is butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(C#N)c2ccc(Oc3ccc4nn(C)nc4c3)cc2c1O.
What is the InChIKey of butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate?
The InChIKey is NWMVVVXZAGVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-3-4-9-30-22(29)20-21(28)16-10-13(5-7-15(16)19(12-23)24-20)31-14-6-8-17-18(11-14)26-27(2)25-17/h5-8,10-11,28H,3-4,9H2,1-2H3.
What are the key properties of butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate?
butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-cyano-4-hydroxy-6-(2-methylbenzotriazol-5-yl)oxyisoquinoline-3-carboxylate is sourced from PubChem (CID 142696956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).