(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione

C22H24N2O3 — CID 9312323

IUPAC(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione
SMILESCOC[C@H](C)/N=C/[C@@H]1C(=O)N(c2ccc(C)c(C)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H24N2O3/c1-14-9-10-17(11-15(14)2)24-21(25)19-8-6-5-7-18(19)20(22(24)26)12-23-16(3)13-27-4/h5-12,16,20H,13H2,1-4H3/b23-12+/t16-,20-/m0/s1
InChIKeyLEOGWLXJDYMIFS-PQKFSCNMSA-N
MW364.45 g/mol
LogP3.68
Rot. Bonds5

About (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione

(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione (PubChem CID 9312323) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione
PubChem CID9312323
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione
SMILESCOC[C@H](C)/N=C/[C@@H]1C(=O)N(c2ccc(C)c(C)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H24N2O3/c1-14-9-10-17(11-15(14)2)24-21(25)19-8-6-5-7-18(19)20(22(24)26)12-23-16(3)13-27-4/h5-12,16,20H,13H2,1-4H3/b23-12+/t16-,20-/m0/s1
InChIKeyLEOGWLXJDYMIFS-PQKFSCNMSA-N
XLogP3.68
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione (CID 9312323) is (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione is COC[C@H](C)/N=C/[C@@H]1C(=O)N(c2ccc(C)c(C)c2)C(=O)c2ccccc21.
What is the InChIKey of (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is LEOGWLXJDYMIFS-PQKFSCNMSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-9-10-17(11-15(14)2)24-21(25)19-8-6-5-7-18(19)20(22(24)26)12-23-16(3)13-27-4/h5-12,16,20H,13H2,1-4H3/b23-12+/t16-,20-/m0/s1.
What are the key properties of (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione?
(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 364.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9312323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).