2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

C24H21N5O5 — CID 108742590

IUPAC2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)nc2ccccc12
InChIInChI=1S/C24H21N5O5/c1-15-12-21(25-20-5-3-2-4-17(15)20)26-8-10-27(11-9-26)22(30)14-28-23(31)18-7-6-16(29(33)34)13-19(18)24(28)32/h2-7,12-13H,8-11,14H2,1H3
InChIKeyKSBBBHCXYKMLEE-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.40
Rot. Bonds4

About 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 108742590) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID108742590
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)nc2ccccc12
InChIInChI=1S/C24H21N5O5/c1-15-12-21(25-20-5-3-2-4-17(15)20)26-8-10-27(11-9-26)22(30)14-28-23(31)18-7-6-16(29(33)34)13-19(18)24(28)32/h2-7,12-13H,8-11,14H2,1H3
InChIKeyKSBBBHCXYKMLEE-UHFFFAOYSA-N
XLogP2.40
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione with MolForge

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Related Compounds

5-bromo-2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108742586
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765024
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
2-[4-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 108765059
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641
2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108765060
2-[4-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108765052

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 108742590) is 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is Cc1cc(N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)nc2ccccc12.
What is the InChIKey of 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is KSBBBHCXYKMLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-15-12-21(25-20-5-3-2-4-17(15)20)26-8-10-27(11-9-26)22(30)14-28-23(31)18-7-6-16(29(33)34)13-19(18)24(28)32/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 459.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 108742590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).