1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C24H31N3O5 — CID 110541549

IUPAC1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(C3CCCCCCC3)C2=O)CC(C)O1
InChIInChI=1S/C24H31N3O5/c1-16-14-25(15-17(2)32-16)22-21(18-10-12-20(13-11-18)27(30)31)23(28)26(24(22)29)19-8-6-4-3-5-7-9-19/h10-13,16-17,19H,3-9,14-15H2,1-2H3
InChIKeyMQJZLUBORDKTQG-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.90
Rot. Bonds4

About 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541549) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541549
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(C3CCCCCCC3)C2=O)CC(C)O1
InChIInChI=1S/C24H31N3O5/c1-16-14-25(15-17(2)32-16)22-21(18-10-12-20(13-11-18)27(30)31)23(28)26(24(22)29)19-8-6-4-3-5-7-9-19/h10-13,16-17,19H,3-9,14-15H2,1-2H3
InChIKeyMQJZLUBORDKTQG-UHFFFAOYSA-N
XLogP3.90
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572643
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
N-[4-[1-cyclooctyl-4-(2,6-dimethylmorpholin-4-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562847
1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551394
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541519
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572638
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541634
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541557
1-cycloheptyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541532
1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542613
1-cyclooctyl-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110543993

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541549) is 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CC1CN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(C3CCCCCCC3)C2=O)CC(C)O1.
What is the InChIKey of 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is MQJZLUBORDKTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16-14-25(15-17(2)32-16)22-21(18-10-12-20(13-11-18)27(30)31)23(28)26(24(22)29)19-8-6-4-3-5-7-9-19/h10-13,16-17,19H,3-9,14-15H2,1-2H3.
What are the key properties of 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 441.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).