(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione

C21H20N2O5S — CID 7640336

IUPAC(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/[C@@H]3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C21H20N2O5S/c1-28-16-8-6-15(7-9-16)23-20(24)18-5-3-2-4-17(18)19(21(23)25)12-22-14-10-11-29(26,27)13-14/h2-9,12,14,19H,10-11,13H2,1H3/b22-12+/t14-,19+/m1/s1
InChIKeyKRUUDUIZLOMZKJ-KNXCTVGOSA-N
MW412.47 g/mol
LogP2.22
Rot. Bonds4

About (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione

(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7640336) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
PubChem CID7640336
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/[C@@H]3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C21H20N2O5S/c1-28-16-8-6-15(7-9-16)23-20(24)18-5-3-2-4-17(18)19(21(23)25)12-22-14-10-11-29(26,27)13-14/h2-9,12,14,19H,10-11,13H2,1H3/b22-12+/t14-,19+/m1/s1
InChIKeyKRUUDUIZLOMZKJ-KNXCTVGOSA-N
XLogP2.22
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7640296
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639680
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
CID 11909136
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione (CID 7640336) is (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione is COc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/[C@@H]3CCS(=O)(=O)C3)C2=O)cc1.
What is the InChIKey of (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is KRUUDUIZLOMZKJ-KNXCTVGOSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-28-16-8-6-15(7-9-16)23-20(24)18-5-3-2-4-17(18)19(21(23)25)12-22-14-10-11-29(26,27)13-14/h2-9,12,14,19H,10-11,13H2,1H3/b22-12+/t14-,19+/m1/s1.
What are the key properties of (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione?
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 412.47 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7640336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).