4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one

C24H29N3O2 — CID 4891463

IUPAC4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H29N3O2/c1-4-26(5-2)15-9-14-25-17-22-20-12-6-7-13-21(20)23(28)27(24(22)29)19-11-8-10-18(3)16-19/h6-8,10-13,16-17,29H,4-5,9,14-15H2,1-3H3/b25-17+
InChIKeyPSJCDPCJQHOJTB-KOEQRZSOSA-N
MW391.52 g/mol
LogP4.16
Rot. Bonds8

About 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one

4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one (PubChem CID 4891463) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one
PubChem CID4891463
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H29N3O2/c1-4-26(5-2)15-9-14-25-17-22-20-12-6-7-13-21(20)23(28)27(24(22)29)19-11-8-10-18(3)16-19/h6-8,10-13,16-17,29H,4-5,9,14-15H2,1-3H3/b25-17+
InChIKeyPSJCDPCJQHOJTB-KOEQRZSOSA-N
XLogP4.16
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-6-Anilino-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135875719
(4Z)-6-[(4-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875722
(4Z)-6-[(3-acetylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875729
4-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzamide
CID 135875738
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-(phenylamino)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875749
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-[(3-acetylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875752
2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one
CID 164607239
(4Z)-6-[(2-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875720
(4Z)-6-[(4-acetylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875730
(4Z)-4-[({4-[(diethylamino)methyl]phenyl}amino)methylidene]-6-[(4-methylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875754
11H-Dibenzo[b,e]azepine-10-carboxylic acid diethylamide
CID 42635160
3-hydroxy-2-methyl-1-oxo-N-phenyl-1,2-dihydro-4-isoquinolinecarboxamide
CID 135536708

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one (CID 4891463) is 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one is CCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12.
What is the InChIKey of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one?
The InChIKey is PSJCDPCJQHOJTB-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-4-26(5-2)15-9-14-25-17-22-20-12-6-7-13-21(20)23(28)27(24(22)29)19-11-8-10-18(3)16-19/h6-8,10-13,16-17,29H,4-5,9,14-15H2,1-3H3/b25-17+.
What are the key properties of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one?
4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one has a molecular weight of 391.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 4891463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).