(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione

C22H24N2O2 — CID 9312035

IUPAC(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CC(C)C)C2=O)cc1C
InChIInChI=1S/C22H24N2O2/c1-14(2)12-23-13-20-18-7-5-6-8-19(18)21(25)24(22(20)26)17-10-9-15(3)16(4)11-17/h5-11,13-14,20H,12H2,1-4H3/b23-13+/t20-/m1/s1
InChIKeyZCOSIMZMGODXRC-VMHRPQTGSA-N
MW348.45 g/mol
LogP4.30
Rot. Bonds4

About (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione

(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 9312035) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID9312035
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CC(C)C)C2=O)cc1C
InChIInChI=1S/C22H24N2O2/c1-14(2)12-23-13-20-18-7-5-6-8-19(18)21(25)24(22(20)26)17-10-9-15(3)16(4)11-17/h5-11,13-14,20H,12H2,1-4H3/b23-13+/t20-/m1/s1
InChIKeyZCOSIMZMGODXRC-VMHRPQTGSA-N
XLogP4.30
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione (CID 9312035) is (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CC(C)C)C2=O)cc1C.
What is the InChIKey of (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is ZCOSIMZMGODXRC-VMHRPQTGSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-14(2)12-23-13-20-18-7-5-6-8-19(18)21(25)24(22(20)26)17-10-9-15(3)16(4)11-17/h5-11,13-14,20H,12H2,1-4H3/b23-13+/t20-/m1/s1.
What are the key properties of (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione?
(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 348.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9312035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).