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'}

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

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Related Compounds

(4Z)-6-[(4-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875722
(Z)-4-(((3-(diethylamino)propyl)amino)methylene)-2-(m-tolyl)isoquinoline-1,3(2H,4H)-dione
CID 4891463
(4Z)-6-Morpholin-4-yl-4-({[4-(piperidin-1-ylmethyl)phenyl]-amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939778
(4Z)-6-[(3-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875721
(4E)-4-[(2-hydroxyethylamino)methylidene]-2-phenylisoquinoline-1,3-dione
CID 1831390
(4E)-2-(3-methylphenyl)-4-({[3-(morpholin-4-yl)propyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
CID 1945375
(E)-4-((isopentylamino)methylene)-2-phenylisoquinoline-1,3(2H,4H)-dione
CID 4892263
2-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 851465
N-[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]acetamide
CID 135939777
(4Z)-4-({[4-(4-Methylpiperazin-1-yl)phenyl]amino}methylene)isoquinoline 1,3(2H,4H)-dione
CID 135939802
(4Z)-4-({[4-(Morpholin-4-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939804
(4Z)-4-({[4-(Piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939805

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).