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

C23H24N4O4 — CID 7698617

IUPAC4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[C@H]1C/N=C/C1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C23H24N4O4/c1-2-25-13-7-8-16(25)14-24-15-19-17-9-3-4-10-18(17)22(28)26(23(19)29)20-11-5-6-12-21(20)27(30)31/h3-6,9-12,15-16,19H,2,7-8,13-14H2,1H3/b24-15+/t16-,19?/m0/s1
InChIKeyRVXUZKADNSXLKJ-XYIIHYFJSA-N
MW420.47 g/mol
LogP3.42
Rot. Bonds6

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

4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7698617) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione
PubChem CID7698617
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[C@H]1C/N=C/C1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C23H24N4O4/c1-2-25-13-7-8-16(25)14-24-15-19-17-9-3-4-10-18(17)22(28)26(23(19)29)20-11-5-6-12-21(20)27(30)31/h3-6,9-12,15-16,19H,2,7-8,13-14H2,1H3/b24-15+/t16-,19?/m0/s1
InChIKeyRVXUZKADNSXLKJ-XYIIHYFJSA-N
XLogP3.42
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(3-methylpiperidin-1-yl)-6-nitro-2-phenyl-1H-isoindole-1,3(2H)-dione
CID 4299197
2-{4-[4-(2-Nitro-phenyl)-piperazin-1-yl]-butyl}-isoindole-1,3-dione
CID 15050917
3,4-dihydro-1H-isoquinolin-2-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 24981875
5-(3,5-dimethylpiperidin-1-yl)-6-nitro-2-phenyl-1H-isoindole-1,3(2H)-dione
CID 4626153
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7056999
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7057000
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7057872
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7057873
4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7639621
4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7639622
4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7640433
4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7640434

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione (CID 7698617) is 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione is CCN1CCC[C@H]1C/N=C/C1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21.
What is the InChIKey of 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is RVXUZKADNSXLKJ-XYIIHYFJSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-2-25-13-7-8-16(25)14-24-15-19-17-9-3-4-10-18(17)22(28)26(23(19)29)20-11-5-6-12-21(20)27(30)31/h3-6,9-12,15-16,19H,2,7-8,13-14H2,1H3/b24-15+/t16-,19?/m0/s1.
What are the key properties of 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione?
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 420.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7698617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).