butyl 5-hydroxyisoquinoline-1-carboxylate

C14H15NO3 — CID 19897480

IUPACbutyl 5-hydroxyisoquinoline-1-carboxylate
SMILESCCCCOC(=O)c1nccc2c(O)cccc12
InChIInChI=1S/C14H15NO3/c1-2-3-9-18-14(17)13-11-5-4-6-12(16)10(11)7-8-15-13/h4-8,16H,2-3,9H2,1H3
InChIKeyLPVOPSBEOVMADD-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.90
Rot. Bonds4

About butyl 5-hydroxyisoquinoline-1-carboxylate

butyl 5-hydroxyisoquinoline-1-carboxylate (PubChem CID 19897480) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is butyl 5-hydroxyisoquinoline-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-hydroxyisoquinoline-1-carboxylate
PubChem CID19897480
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namebutyl 5-hydroxyisoquinoline-1-carboxylate
SMILESCCCCOC(=O)c1nccc2c(O)cccc12
InChIInChI=1S/C14H15NO3/c1-2-3-9-18-14(17)13-11-5-4-6-12(16)10(11)7-8-15-13/h4-8,16H,2-3,9H2,1H3
InChIKeyLPVOPSBEOVMADD-UHFFFAOYSA-N
XLogP2.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 5-hydroxyisoquinoline-1-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

propan-2-yl 5-hydroxyisoquinoline-1-carboxylate
CID 19897464
butyl 3-bromopyridine-2-carboxylate
CID 107519649
propyl 3-hydroxypyridine-2-carboxylate
CID 60923594
butyl 7-phenylsulfanylisoquinoline-1-carboxylate
CID 174694977
2-butoxybenzene-1,3-diol
CID 101011168
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate
CID 69069854
butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate
CID 174474954
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
2-butoxy-3-ethylphenol
CID 67732111
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927

Frequently Asked Questions

What is the IUPAC name of butyl 5-hydroxyisoquinoline-1-carboxylate?
The IUPAC name of butyl 5-hydroxyisoquinoline-1-carboxylate (CID 19897480) is butyl 5-hydroxyisoquinoline-1-carboxylate.
What is the SMILES notation for butyl 5-hydroxyisoquinoline-1-carboxylate?
The canonical SMILES for butyl 5-hydroxyisoquinoline-1-carboxylate is CCCCOC(=O)c1nccc2c(O)cccc12.
What is the InChIKey of butyl 5-hydroxyisoquinoline-1-carboxylate?
The InChIKey is LPVOPSBEOVMADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-3-9-18-14(17)13-11-5-4-6-12(16)10(11)7-8-15-13/h4-8,16H,2-3,9H2,1H3.
What are the key properties of butyl 5-hydroxyisoquinoline-1-carboxylate?
butyl 5-hydroxyisoquinoline-1-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-hydroxyisoquinoline-1-carboxylate is sourced from PubChem (CID 19897480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).