5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione

C30H26BrN5O4 — CID 167811272

IUPAC5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
SMILESCc1cccc(-n2cc(C3CN(C(=O)c4ccc5c(c4)C(=O)N(CCc4ccccc4)C5=O)CCO3)nn2)c1Br
InChIInChI=1S/C30H26BrN5O4/c1-19-6-5-9-25(27(19)31)36-17-24(32-33-36)26-18-34(14-15-40-26)28(37)21-10-11-22-23(16-21)30(39)35(29(22)38)13-12-20-7-3-2-4-8-20/h2-11,16-17,26H,12-15,18H2,1H3
InChIKeySLUFBIFSCRNVCP-UHFFFAOYSA-N
MW600.47 g/mol
LogP4.39
Rot. Bonds6

About 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione

5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione (PubChem CID 167811272) has the molecular formula C30H26BrN5O4 and a molecular weight of 600.47 g/mol. Its IUPAC name is 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
PubChem CID167811272
Molecular FormulaC30H26BrN5O4
Molecular Weight600.47 g/mol
Exact Mass599.12
IUPAC Name5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
SMILESCc1cccc(-n2cc(C3CN(C(=O)c4ccc5c(c4)C(=O)N(CCc4ccccc4)C5=O)CCO3)nn2)c1Br
InChIInChI=1S/C30H26BrN5O4/c1-19-6-5-9-25(27(19)31)36-17-24(32-33-36)26-18-34(14-15-40-26)28(37)21-10-11-22-23(16-21)30(39)35(29(22)38)13-12-20-7-3-2-4-8-20/h2-11,16-17,26H,12-15,18H2,1H3
InChIKeySLUFBIFSCRNVCP-UHFFFAOYSA-N
XLogP4.39
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylmorpholine-4-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 51293162
5-(2,3-dihydroindole-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 43010471
N-benzyl-1-[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]piperidine-4-carboxamide
CID 41305590
N-(3-methyl-2-pyridinyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 35032203
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
CID 172640834
2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2484796
[3-(dimethylamino)phenyl]-[(2S)-2-(2-phenylethyl)morpholin-4-yl]methanone
CID 25274863
[3-(dimethylamino)phenyl]-[2-(2-phenylethyl)morpholin-4-yl]methanone
CID 45193768
2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 3589270
propan-2-yl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 27000100
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26442861

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione (CID 167811272) is 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione is Cc1cccc(-n2cc(C3CN(C(=O)c4ccc5c(c4)C(=O)N(CCc4ccccc4)C5=O)CCO3)nn2)c1Br.
What is the InChIKey of 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione?
The InChIKey is SLUFBIFSCRNVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN5O4/c1-19-6-5-9-25(27(19)31)36-17-24(32-33-36)26-18-34(14-15-40-26)28(37)21-10-11-22-23(16-21)30(39)35(29(22)38)13-12-20-7-3-2-4-8-20/h2-11,16-17,26H,12-15,18H2,1H3.
What are the key properties of 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione?
5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione has a molecular weight of 600.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2-bromo-3-methylphenyl)triazol-4-yl]morpholine-4-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione is sourced from PubChem (CID 167811272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).