1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H28N4O4 — CID 110541523

IUPAC1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(C3CCCCCC3)C2=O)CC1
InChIInChI=1S/C22H28N4O4/c1-23-12-14-24(15-13-23)20-19(16-8-10-18(11-9-16)26(29)30)21(27)25(22(20)28)17-6-4-2-3-5-7-17/h8-11,17H,2-7,12-15H2,1H3
InChIKeyBWDGYZCZOOELMB-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.64
Rot. Bonds4

About 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541523) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541523
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(C3CCCCCC3)C2=O)CC1
InChIInChI=1S/C22H28N4O4/c1-23-12-14-24(15-13-23)20-19(16-8-10-18(11-9-16)26(29)30)21(27)25(22(20)28)17-6-4-2-3-5-7-17/h8-11,17H,2-7,12-15H2,1H3
InChIKeyBWDGYZCZOOELMB-UHFFFAOYSA-N
XLogP2.64
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.64
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-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543967
1-cyclododecyl-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559713
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541519
1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549121
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-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542026
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542730
3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569820

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541523) is 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(C3CCCCCC3)C2=O)CC1.
What is the InChIKey of 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is BWDGYZCZOOELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-23-12-14-24(15-13-23)20-19(16-8-10-18(11-9-16)26(29)30)21(27)25(22(20)28)17-6-4-2-3-5-7-17/h8-11,17H,2-7,12-15H2,1H3.
What are the key properties of 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 412.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).