4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one

C24H28N4O5S — CID 4858561

IUPAC4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one
SMILESCN(C)CC/N=C/c1c(O)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c2ccccc12
InChIInChI=1S/C24H28N4O5S/c1-26(2)12-11-25-17-22-20-5-3-4-6-21(20)23(29)28(24(22)30)18-7-9-19(10-8-18)34(31,32)27-13-15-33-16-14-27/h3-10,17,30H,11-16H2,1-2H3/b25-17+
InChIKeyWNQBQDZKJYVXSK-KOEQRZSOSA-N
MW484.58 g/mol
LogP1.70
Rot. Bonds7

About 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one

4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one (PubChem CID 4858561) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one
PubChem CID4858561
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one
SMILESCN(C)CC/N=C/c1c(O)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c2ccccc12
InChIInChI=1S/C24H28N4O5S/c1-26(2)12-11-25-17-22-20-5-3-4-6-21(20)23(29)28(24(22)30)18-7-9-19(10-8-18)34(31,32)27-13-15-33-16-14-27/h3-10,17,30H,11-16H2,1-2H3/b25-17+
InChIKeyWNQBQDZKJYVXSK-KOEQRZSOSA-N
XLogP1.70
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one (CID 4858561) is 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one is CN(C)CC/N=C/c1c(O)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c2ccccc12.
What is the InChIKey of 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one?
The InChIKey is WNQBQDZKJYVXSK-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-26(2)12-11-25-17-22-20-5-3-4-6-21(20)23(29)28(24(22)30)18-7-9-19(10-8-18)34(31,32)27-13-15-33-16-14-27/h3-10,17,30H,11-16H2,1-2H3/b25-17+.
What are the key properties of 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one?
4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one has a molecular weight of 484.58 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-2-(4-morpholin-4-ylsulfonylphenyl)isoquinolin-1-one is sourced from PubChem (CID 4858561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).