butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate

C18H22BrNO4 — CID 86014546

IUPACbutyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Br)c2cc(OCCCC)ccc2c1O
InChIInChI=1S/C18H22BrNO4/c1-3-5-9-23-12-7-8-13-14(11-12)17(19)20-15(16(13)21)18(22)24-10-6-4-2/h7-8,11,21H,3-6,9-10H2,1-2H3
InChIKeyVNWAAHRVGZXLGG-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.84
Rot. Bonds8

About butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate

butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate (PubChem CID 86014546) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
PubChem CID86014546
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Namebutyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Br)c2cc(OCCCC)ccc2c1O
InChIInChI=1S/C18H22BrNO4/c1-3-5-9-23-12-7-8-13-14(11-12)17(19)20-15(16(13)21)18(22)24-10-6-4-2/h7-8,11,21H,3-6,9-10H2,1-2H3
InChIKeyVNWAAHRVGZXLGG-UHFFFAOYSA-N
XLogP4.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 1-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
butyl 3-bromopyridine-2-carboxylate
CID 107519649
butyl 4-hydroxy-7-methylthieno[2,3-c]pyridine-5-carboxylate
CID 67233759
butyl 4-hydroxy-2,7-dimethylthieno[2,3-c]pyridine-5-carboxylate
CID 67234395
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902
butyl 6-(3-chlorophenoxy)-1-cyclopropyl-4-hydroxyisoquinoline-3-carboxylate
CID 156786187

Frequently Asked Questions

What is the IUPAC name of butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate?
The IUPAC name of butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate (CID 86014546) is butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(Br)c2cc(OCCCC)ccc2c1O.
What is the InChIKey of butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate?
The InChIKey is VNWAAHRVGZXLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-3-5-9-23-12-7-8-13-14(11-12)17(19)20-15(16(13)21)18(22)24-10-6-4-2/h7-8,11,21H,3-6,9-10H2,1-2H3.
What are the key properties of butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate?
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate has a molecular weight of 396.28 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate is sourced from PubChem (CID 86014546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).