2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one

C26H31N3O3 — CID 2538359

IUPAC2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/CC(C)(C)N3CCOCC3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C26H31N3O3/c1-18-9-10-20(15-19(18)2)29-24(30)22-8-6-5-7-21(22)23(25(29)31)16-27-17-26(3,4)28-11-13-32-14-12-28/h5-10,15-16,31H,11-14,17H2,1-4H3/b27-16+
InChIKeyRCLQHQFPDLPNFU-JVWAILMASA-N
MW433.55 g/mol
LogP3.84
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one

2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one (PubChem CID 2538359) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one
PubChem CID2538359
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/CC(C)(C)N3CCOCC3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C26H31N3O3/c1-18-9-10-20(15-19(18)2)29-24(30)22-8-6-5-7-21(22)23(25(29)31)16-27-17-26(3,4)28-11-13-32-14-12-28/h5-10,15-16,31H,11-14,17H2,1-4H3/b27-16+
InChIKeyRCLQHQFPDLPNFU-JVWAILMASA-N
XLogP3.84
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one (CID 2538359) is 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one is Cc1ccc(-n2c(O)c(/C=N/CC(C)(C)N3CCOCC3)c3ccccc3c2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one?
The InChIKey is RCLQHQFPDLPNFU-JVWAILMASA-N. The full InChI is InChI=1S/C26H31N3O3/c1-18-9-10-20(15-19(18)2)29-24(30)22-8-6-5-7-21(22)23(25(29)31)16-27-17-26(3,4)28-11-13-32-14-12-28/h5-10,15-16,31H,11-14,17H2,1-4H3/b27-16+.
What are the key properties of 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one?
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one has a molecular weight of 433.55 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-hydroxy-4-[(2-methyl-2-morpholin-4-ylpropyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 2538359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).