2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione

C25H29N3O2 — CID 7640380

IUPAC2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[C@H]1C/N=C/C1C(=O)N(c2cc(C)ccc2C)C(=O)c2ccccc21
InChIInChI=1S/C25H29N3O2/c1-4-27-13-7-8-19(27)15-26-16-22-20-9-5-6-10-21(20)24(29)28(25(22)30)23-14-17(2)11-12-18(23)3/h5-6,9-12,14,16,19,22H,4,7-8,13,15H2,1-3H3/b26-16+/t19-,22?/m0/s1
InChIKeyNRDWKMVBTKRULU-NPWNCXCRSA-N
MW403.53 g/mol
LogP4.13
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione

2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione (PubChem CID 7640380) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
PubChem CID7640380
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[C@H]1C/N=C/C1C(=O)N(c2cc(C)ccc2C)C(=O)c2ccccc21
InChIInChI=1S/C25H29N3O2/c1-4-27-13-7-8-19(27)15-26-16-22-20-9-5-6-10-21(20)24(29)28(25(22)30)23-14-17(2)11-12-18(23)3/h5-6,9-12,14,16,19,22H,4,7-8,13,15H2,1-3H3/b26-16+/t19-,22?/m0/s1
InChIKeyNRDWKMVBTKRULU-NPWNCXCRSA-N
XLogP4.13
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.13
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 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione (CID 7640380) is 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione is CCN1CCC[C@H]1C/N=C/C1C(=O)N(c2cc(C)ccc2C)C(=O)c2ccccc21.
What is the InChIKey of 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is NRDWKMVBTKRULU-NPWNCXCRSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-4-27-13-7-8-19(27)15-26-16-22-20-9-5-6-10-21(20)24(29)28(25(22)30)23-14-17(2)11-12-18(23)3/h5-6,9-12,14,16,19,22H,4,7-8,13,15H2,1-3H3/b26-16+/t19-,22?/m0/s1.
What are the key properties of 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione?
2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 403.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7640380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).