3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide

C20H18IN3O4 — CID 136657064

IUPAC3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide
SMILESNC(=O)CCc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O
InChIInChI=1S/C20H18IN3O4/c21-13-4-5-14-15(8-13)16(20(28)24-19(14)27)10-23-9-11-1-2-12(17(25)7-11)3-6-18(22)26/h1-2,4-5,7-8,10,25H,3,6,9H2,(H2,22,26)(H2,24,27,28)/b23-10+
InChIKeyMLAWYVCSHMGBNP-AUEPDCJTSA-N
MW491.29 g/mol
LogP2.58
Rot. Bonds6

About 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide

3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide (PubChem CID 136657064) has the molecular formula C20H18IN3O4 and a molecular weight of 491.29 g/mol. Its IUPAC name is 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide
PubChem CID136657064
Molecular FormulaC20H18IN3O4
Molecular Weight491.29 g/mol
Exact Mass491.03
IUPAC Name3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide
SMILESNC(=O)CCc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O
InChIInChI=1S/C20H18IN3O4/c21-13-4-5-14-15(8-13)16(20(28)24-19(14)27)10-23-9-11-1-2-12(17(25)7-11)3-6-18(22)26/h1-2,4-5,7-8,10,25H,3,6,9H2,(H2,22,26)(H2,24,27,28)/b23-10+
InChIKeyMLAWYVCSHMGBNP-AUEPDCJTSA-N
XLogP2.58
TPSA128.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide?
The IUPAC name of 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide (CID 136657064) is 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide.
What is the SMILES notation for 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide?
The canonical SMILES for 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide is NC(=O)CCc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O.
What is the InChIKey of 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide?
The InChIKey is MLAWYVCSHMGBNP-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18IN3O4/c21-13-4-5-14-15(8-13)16(20(28)24-19(14)27)10-23-9-11-1-2-12(17(25)7-11)3-6-18(22)26/h1-2,4-5,7-8,10,25H,3,6,9H2,(H2,22,26)(H2,24,27,28)/b23-10+.
What are the key properties of 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide?
3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide has a molecular weight of 491.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide is sourced from PubChem (CID 136657064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).