6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one

C20H19BrN2O5 — CID 135875612

IUPAC6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one
SMILESCOCCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(Br)cc23)cc1O
InChIInChI=1S/C20H19BrN2O5/c1-27-6-7-28-18-5-2-12(8-17(18)24)10-22-11-16-15-9-13(21)3-4-14(15)19(25)23-20(16)26/h2-5,8-9,11,24H,6-7,10H2,1H3,(H2,23,25,26)/b22-11+
InChIKeyUFBHENCIFUXBTB-SSDVNMTOSA-N
MW447.29 g/mol
LogP3.35
Rot. Bonds7

About 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one

6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875612) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one
PubChem CID135875612
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one
SMILESCOCCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(Br)cc23)cc1O
InChIInChI=1S/C20H19BrN2O5/c1-27-6-7-28-18-5-2-12(8-17(18)24)10-22-11-16-15-9-13(21)3-4-14(15)19(25)23-20(16)26/h2-5,8-9,11,24H,6-7,10H2,1H3,(H2,23,25,26)/b22-11+
InChIKeyUFBHENCIFUXBTB-SSDVNMTOSA-N
XLogP3.35
TPSA104.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(difluoromethoxy)-3-hydroxyphenyl]methyliminomethyl]-3-hydroxy-6-thiophen-3-yl-2H-isoquinolin-1-one
CID 135863031
3-[2-hydroxy-4-[[(3-hydroxy-6-iodo-1-oxo-2H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]propanamide
CID 136657064
5-bromo-3-(pyridin-4-ylmethyliminomethyl)-1H-indol-2-ol
CID 137006261
6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135960454
[2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate
CID 136592340
1,2-bis(2-methoxyethoxy)-4-(nitrosomethyl)benzene
CID 91111576
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
6-methyl-3-[(4-methylphenyl)methyliminomethyl]-1H-indol-2-ol
CID 136996612
4-bromo-1-methoxy-2-(2-methoxyethoxy)benzene
CID 53216998
2-(2-methoxyethoxy)-5-methylphenol
CID 89108915
6-bromo-1-chloro-2-(2-methoxyethoxy)naphthalene
CID 139902326
4-bromo-2-[(4-propoxyphenyl)methyliminomethyl]phenol
CID 135629562

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one (CID 135875612) is 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one is COCCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(Br)cc23)cc1O.
What is the InChIKey of 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one?
The InChIKey is UFBHENCIFUXBTB-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-27-6-7-28-18-5-2-12(8-17(18)24)10-22-11-16-15-9-13(21)3-4-14(15)19(25)23-20(16)26/h2-5,8-9,11,24H,6-7,10H2,1H3,(H2,23,25,26)/b22-11+.
What are the key properties of 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one?
6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one has a molecular weight of 447.29 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).