2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione

C24H22N2O5 — CID 8821742

IUPAC2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3C(/C=N/[C@H](C)c3ccco3)C2=O)cc1OC
InChIInChI=1S/C24H22N2O5/c1-15(20-9-6-12-31-20)25-14-19-17-7-4-5-8-18(17)23(27)26(24(19)28)16-10-11-21(29-2)22(13-16)30-3/h4-15,19H,1-3H3/b25-14+/t15-,19?/m1/s1
InChIKeyKZMYTSCTLFCIIW-KYLRAIOASA-N
MW418.45 g/mol
LogP4.40
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione

2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione (PubChem CID 8821742) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione
PubChem CID8821742
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3C(/C=N/[C@H](C)c3ccco3)C2=O)cc1OC
InChIInChI=1S/C24H22N2O5/c1-15(20-9-6-12-31-20)25-14-19-17-7-4-5-8-18(17)23(27)26(24(19)28)16-10-11-21(29-2)22(13-16)30-3/h4-15,19H,1-3H3/b25-14+/t15-,19?/m1/s1
InChIKeyKZMYTSCTLFCIIW-KYLRAIOASA-N
XLogP4.40
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.40
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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Related Compounds

2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853
(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312323
(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312035
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 7392601
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312367
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
CID 8811905
(4S)-2-(3-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639778
(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312120
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7640336

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione (CID 8821742) is 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione is COc1ccc(N2C(=O)c3ccccc3C(/C=N/[C@H](C)c3ccco3)C2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is KZMYTSCTLFCIIW-KYLRAIOASA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15(20-9-6-12-31-20)25-14-19-17-7-4-5-8-18(17)23(27)26(24(19)28)16-10-11-21(29-2)22(13-16)30-3/h4-15,19H,1-3H3/b25-14+/t15-,19?/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione?
2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 418.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 8821742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).