(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione

C24H27N3O4 — CID 7639680

IUPAC(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCCN3CCOCC3)C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-30-19-9-7-18(8-10-19)27-23(28)21-6-3-2-5-20(21)22(24(27)29)17-25-11-4-12-26-13-15-31-16-14-26/h2-3,5-10,17,22H,4,11-16H2,1H3/b25-17+/t22-/m1/s1
InChIKeyJQEHCCOEULIXQF-YALBQKEFSA-N
MW421.50 g/mol
LogP2.76
Rot. Bonds7

About (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione

(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 7639680) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID7639680
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCCN3CCOCC3)C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-30-19-9-7-18(8-10-19)27-23(28)21-6-3-2-5-20(21)22(24(27)29)17-25-11-4-12-26-13-15-31-16-14-26/h2-3,5-10,17,22H,4,11-16H2,1H3/b25-17+/t22-/m1/s1
InChIKeyJQEHCCOEULIXQF-YALBQKEFSA-N
XLogP2.76
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-(3-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639778
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9125754
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7640336
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione (CID 7639680) is (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione is COc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCCN3CCOCC3)C2=O)cc1.
What is the InChIKey of (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is JQEHCCOEULIXQF-YALBQKEFSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-19-9-7-18(8-10-19)27-23(28)21-6-3-2-5-20(21)22(24(27)29)17-25-11-4-12-26-13-15-31-16-14-26/h2-3,5-10,17,22H,4,11-16H2,1H3/b25-17+/t22-/m1/s1.
What are the key properties of (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 421.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7639680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).