4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione

C24H27N3O3 — CID 7057845

IUPAC4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[C@H]1C/N=C/C1C(=O)N(c2ccccc2OC)C(=O)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-3-26-14-8-9-17(26)15-25-16-20-18-10-4-5-11-19(18)23(28)27(24(20)29)21-12-6-7-13-22(21)30-2/h4-7,10-13,16-17,20H,3,8-9,14-15H2,1-2H3/b25-16+/t17-,20?/m0/s1
InChIKeyCAHYYQZPHVWDMK-MVNWZCLBSA-N
MW405.50 g/mol
LogP3.52
Rot. Bonds6

About 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione

4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7057845) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione
PubChem CID7057845
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[C@H]1C/N=C/C1C(=O)N(c2ccccc2OC)C(=O)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-3-26-14-8-9-17(26)15-25-16-20-18-10-4-5-11-19(18)23(28)27(24(20)29)21-12-6-7-13-22(21)30-2/h4-7,10-13,16-17,20H,3,8-9,14-15H2,1-2H3/b25-16+/t17-,20?/m0/s1
InChIKeyCAHYYQZPHVWDMK-MVNWZCLBSA-N
XLogP3.52
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione
CID 7698617
2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7640380
(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9125754
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
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
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
(3S)-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3H-indol-2-one
CID 95059760

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione (CID 7057845) is 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione is CCN1CCC[C@H]1C/N=C/C1C(=O)N(c2ccccc2OC)C(=O)c2ccccc21.
What is the InChIKey of 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is CAHYYQZPHVWDMK-MVNWZCLBSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-26-14-8-9-17(26)15-25-16-20-18-10-4-5-11-19(18)23(28)27(24(20)29)21-12-6-7-13-22(21)30-2/h4-7,10-13,16-17,20H,3,8-9,14-15H2,1-2H3/b25-16+/t17-,20?/m0/s1.
What are the key properties of 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione?
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 405.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7057845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).