2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione

C27H28N4O3 — CID 108765060

IUPAC2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)CC2)nc2ccccc12
InChIInChI=1S/C27H28N4O3/c1-17(2)24(31-25(32)20-9-4-5-10-21(20)26(31)33)27(34)30-14-12-29(13-15-30)23-16-18(3)19-8-6-7-11-22(19)28-23/h4-11,16-17,24H,12-15H2,1-3H3
InChIKeyASUCFAVBBNDNSJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.51
Rot. Bonds4

About 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione

2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 108765060) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID108765060
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)CC2)nc2ccccc12
InChIInChI=1S/C27H28N4O3/c1-17(2)24(31-25(32)20-9-4-5-10-21(20)26(31)33)27(34)30-14-12-29(13-15-30)23-16-18(3)19-8-6-7-11-22(19)28-23/h4-11,16-17,24H,12-15H2,1-3H3
InChIKeyASUCFAVBBNDNSJ-UHFFFAOYSA-N
XLogP3.51
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 108742584
2-[4-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 108765059
2-[4-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108765052
3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765024
2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione
CID 108741363
4-(4-methylquinolin-2-yl)-N-propan-2-ylpiperazine-1-carboxamide;hydrochloride
CID 45370344
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55675537
5-bromo-2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108742586
2-[1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-2-yl]isoindole-1,3-dione
CID 108763935
2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 108741219
4-methyl-2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]quinoline
CID 108777282
(2-bromophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765029

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione (CID 108765060) is 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione is Cc1cc(N2CCN(C(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)CC2)nc2ccccc12.
What is the InChIKey of 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is ASUCFAVBBNDNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17(2)24(31-25(32)20-9-4-5-10-21(20)26(31)33)27(34)30-14-12-29(13-15-30)23-16-18(3)19-8-6-7-11-22(19)28-23/h4-11,16-17,24H,12-15H2,1-3H3.
What are the key properties of 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 456.55 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108765060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).