propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate

C24H26N2O5 — CID 54682924

IUPACpropyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3c(=O)n2CC(C)C)cc1
InChIInChI=1S/C24H26N2O5/c1-4-13-31-24(30)16-9-11-17(12-10-16)25-22(28)20-21(27)18-7-5-6-8-19(18)23(29)26(20)14-15(2)3/h5-12,15,27H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyUFRVANLZESLLAW-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.18
Rot. Bonds7

About propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate

propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate (PubChem CID 54682924) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate
PubChem CID54682924
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namepropyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3c(=O)n2CC(C)C)cc1
InChIInChI=1S/C24H26N2O5/c1-4-13-31-24(30)16-9-11-17(12-10-16)25-22(28)20-21(27)18-7-5-6-8-19(18)23(29)26(20)14-15(2)3/h5-12,15,27H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyUFRVANLZESLLAW-UHFFFAOYSA-N
XLogP4.18
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

propyl 4-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54683102
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate
CID 91901375
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
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propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774
propyl 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoate
CID 29211303
propyl 4-(pyridine-2-carbonylamino)benzoate
CID 17353106
propyl 4-(2-benzamidopropanoylamino)benzoate
CID 55339167
2-(diethylamino)ethyl 4-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]benzoate
CID 54697692
butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
CID 27844184
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
ethyl 4-[(4-hydroxy-2-oxo-1-pentylquinoline-3-carbonyl)amino]benzoate
CID 54676600

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate?
The IUPAC name of propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate (CID 54682924) is propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate?
The canonical SMILES for propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3c(=O)n2CC(C)C)cc1.
What is the InChIKey of propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate?
The InChIKey is UFRVANLZESLLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-13-31-24(30)16-9-11-17(12-10-16)25-22(28)20-21(27)18-7-5-6-8-19(18)23(29)26(20)14-15(2)3/h5-12,15,27H,4,13-14H2,1-3H3,(H,25,28).
What are the key properties of propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate?
propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate has a molecular weight of 422.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate is sourced from PubChem (CID 54682924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).