2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one

C29H31N3O5 — CID 4832576

IUPAC2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCOc1ccc(C(C/N=C/c2c(O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)N(C)C)cc1
InChIInChI=1S/C29H31N3O5/c1-31(2)25(19-10-13-21(35-3)14-11-19)18-30-17-24-22-8-6-7-9-23(22)28(33)32(29(24)34)20-12-15-26(36-4)27(16-20)37-5/h6-17,25,34H,18H2,1-5H3/b30-17+
InChIKeyACGQHUGEUJJSBI-OCSSWDANSA-N
MW501.58 g/mol
LogP4.44
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one

2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 4832576) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID4832576
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCOc1ccc(C(C/N=C/c2c(O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)N(C)C)cc1
InChIInChI=1S/C29H31N3O5/c1-31(2)25(19-10-13-21(35-3)14-11-19)18-30-17-24-22-8-6-7-9-23(22)28(33)32(29(24)34)20-12-15-26(36-4)27(16-20)37-5/h6-17,25,34H,18H2,1-5H3/b30-17+
InChIKeyACGQHUGEUJJSBI-OCSSWDANSA-N
XLogP4.44
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one
CID 135885241
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
CID 135758799
N-[(E)-[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylpropanamide
CID 135466290
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
CID 4890961
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 135931048
3-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4087440
4-[[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 3291751
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 135411409

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one (CID 4832576) is 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one is COc1ccc(C(C/N=C/c2c(O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)N(C)C)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is ACGQHUGEUJJSBI-OCSSWDANSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-31(2)25(19-10-13-21(35-3)14-11-19)18-30-17-24-22-8-6-7-9-23(22)28(33)32(29(24)34)20-12-15-26(36-4)27(16-20)37-5/h6-17,25,34H,18H2,1-5H3/b30-17+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one?
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 501.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 4832576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).