2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione

C27H29N5O3 — CID 108741219

IUPAC2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCC(C)C(C(=O)N1CCN(c2nc3ccccc3nc2C)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H29N5O3/c1-4-17(2)23(32-25(33)19-9-5-6-10-20(19)26(32)34)27(35)31-15-13-30(14-16-31)24-18(3)28-21-11-7-8-12-22(21)29-24/h5-12,17,23H,4,13-16H2,1-3H3
InChIKeyHUMYXMDOTHWSFU-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.30
Rot. Bonds5

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

2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 108741219) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID108741219
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCC(C)C(C(=O)N1CCN(c2nc3ccccc3nc2C)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H29N5O3/c1-4-17(2)23(32-25(33)19-9-5-6-10-20(19)26(32)34)27(35)31-15-13-30(14-16-31)24-18(3)28-21-11-7-8-12-22(21)29-24/h5-12,17,23H,4,13-16H2,1-3H3
InChIKeyHUMYXMDOTHWSFU-UHFFFAOYSA-N
XLogP3.30
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione
CID 108741363
2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 108742584
2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 7073947
N,N-diethyl-4-(3-methylquinoxalin-2-yl)piperazine-1-carboxamide
CID 108741263
2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108765060
methyl 4-(3-methylquinoxalin-2-yl)piperazine-1-carboxylate
CID 108741258
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
2-[1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-2-yl]isoindole-1,3-dione
CID 108763935
4-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108763854
1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-2-phenylethanone
CID 108763798
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]propanoic acid
CID 82167536
2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108756339

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione (CID 108741219) is 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione is CCC(C)C(C(=O)N1CCN(c2nc3ccccc3nc2C)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is HUMYXMDOTHWSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-4-17(2)23(32-25(33)19-9-5-6-10-20(19)26(32)34)27(35)31-15-13-30(14-16-31)24-18(3)28-21-11-7-8-12-22(21)29-24/h5-12,17,23H,4,13-16H2,1-3H3.
What are the key properties of 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione?
2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 471.56 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108741219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).