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'}

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

4-(4-((dimethylamino)methyl)phenyl)-5-hydroxyisoquinolin-1(2H)-one
CID 9839073
(4Z)-4-{[(3-Hydroxybenzyl)amino]methylene}isoquinoline-1,3(2H,4H)-dione
CID 135875597
4-{[(2-Hydroxy-biphenyl-4-ylmethyl)-amino]-methylene}-6-iodo-4H-isoquinoline-1,3-dione
CID 135875618
(4Z)-4-{[(4-Methyl-3-hydroxybenzyl)amino]methylene}-6-iodoisoquinoline-1,3(2H,4H)-dione
CID 135875621
4-[(3,4-Dihydroxy-benzylamino)-methylene]-4H-isoquinoline-1,3-dione
CID 135875595
(4Z)-4-{[(4-Hydroxybenzyl)amino]methylene}isoquinoline-1,3(2H,4H)-dione
CID 135875596
4-{[2-(3,4-Dihydroxy-phenyl)-ethylamino]-methylene}-4H-isoquinoline-1,3-dione
CID 135875599
4-{[(4'-Fluoro-2-hydroxy-biphenyl-4-ylmethyl)-amino]-methylene}-6-iodo-4H-isoquinoline-1,3-dione
CID 136029582
4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)-N-methylbenzamide
CID 9971669
4-(4-(2-(Dimethylamino)ethyl)phenyl)-5-hydroxyisoquinolin-1(2H)-one
CID 58685592
4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 58685594
4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one
CID 68934423

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).