2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one

C25H29N3O2 — CID 2030864

IUPAC2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2cc(C)cc(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C25H29N3O2/c1-4-27-11-7-8-19(27)15-26-16-23-21-9-5-6-10-22(21)24(29)28(25(23)30)20-13-17(2)12-18(3)14-20/h5-6,9-10,12-14,16,19,30H,4,7-8,11,15H2,1-3H3/b26-16+/t19-/m1/s1
InChIKeyVQAQCQKXQXDKOS-DZTFFZQKSA-N
MW403.53 g/mol
LogP4.22
Rot. Bonds5

About 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one

2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 2030864) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID2030864
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2cc(C)cc(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C25H29N3O2/c1-4-27-11-7-8-19(27)15-26-16-23-21-9-5-6-10-22(21)24(29)28(25(23)30)20-13-17(2)12-18(3)14-20/h5-6,9-10,12-14,16,19,30H,4,7-8,11,15H2,1-3H3/b26-16+/t19-/m1/s1
InChIKeyVQAQCQKXQXDKOS-DZTFFZQKSA-N
XLogP4.22
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one
CID 136792757
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-3-hydroxyisoquinolin-1-one
CID 135931509
2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one
CID 135570241
4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxy-2-(2-nitrophenyl)isoquinolin-1-one
CID 135883203
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one
CID 166213815
4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
CID 135652937
2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7640380
2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 135674681
4-(1-azabicyclo[2.2.2]octan-3-yliminomethyl)-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 4885260
2-(4-ethoxyphenyl)-3-hydroxy-4-[(2-piperidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135600533
1-(3,5-dimethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803508

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one (CID 2030864) is 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one is CCN1CCC[C@@H]1C/N=C/c1c(O)n(-c2cc(C)cc(C)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is VQAQCQKXQXDKOS-DZTFFZQKSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-4-27-11-7-8-19(27)15-26-16-23-21-9-5-6-10-22(21)24(29)28(25(23)30)20-13-17(2)12-18(3)14-20/h5-6,9-10,12-14,16,19,30H,4,7-8,11,15H2,1-3H3/b26-16+/t19-/m1/s1.
What are the key properties of 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one?
2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 403.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2030864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).