butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate

C20H20N2O3 — CID 69069854

IUPACbutyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2ccccc2c1Nc1ccccc1O
InChIInChI=1S/C20H20N2O3/c1-2-3-12-25-20(24)19-18(22-16-10-6-7-11-17(16)23)15-9-5-4-8-14(15)13-21-19/h4-11,13,22-23H,2-3,12H2,1H3
InChIKeyAKQQBKVARXAMIM-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.64
Rot. Bonds6

About butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate

butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate (PubChem CID 69069854) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate
PubChem CID69069854
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namebutyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1ncc2ccccc2c1Nc1ccccc1O
InChIInChI=1S/C20H20N2O3/c1-2-3-12-25-20(24)19-18(22-16-10-6-7-11-17(16)23)15-9-5-4-8-14(15)13-21-19/h4-11,13,22-23H,2-3,12H2,1H3
InChIKeyAKQQBKVARXAMIM-UHFFFAOYSA-N
XLogP4.64
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 5-hydroxyisoquinoline-1-carboxylate
CID 19897480
4-pentoxyisoquinoline-3-carboxylic acid
CID 174334672
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
butyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 19174706
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
butyl 3-amino-6-chloropyrazine-2-carboxylate
CID 91884483
butyl quinoline-3-carboxylate
CID 54753708
butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 11315223
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate?
The IUPAC name of butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate (CID 69069854) is butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate?
The canonical SMILES for butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate is CCCCOC(=O)c1ncc2ccccc2c1Nc1ccccc1O.
What is the InChIKey of butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate?
The InChIKey is AKQQBKVARXAMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-3-12-25-20(24)19-18(22-16-10-6-7-11-17(16)23)15-9-5-4-8-14(15)13-21-19/h4-11,13,22-23H,2-3,12H2,1H3.
What are the key properties of butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate?
butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate is sourced from PubChem (CID 69069854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).