2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione

C29H31Cl3N6O3 — CID 166347310

IUPAC2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(C(C)(C)c2cn(-c3cc(Cl)c(Cl)cc3Cl)nn2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31Cl3N6O3/c1-17(2)13-24(38-26(39)18-7-5-6-8-19(18)27(38)40)28(41)35-9-11-36(12-10-35)29(3,4)25-16-37(34-33-25)23-15-21(31)20(30)14-22(23)32/h5-8,14-17,24H,9-13H2,1-4H3
InChIKeyWYGPYVOCKGFCGE-UHFFFAOYSA-N
MW617.97 g/mol
LogP5.32
Rot. Bonds7

About 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione

2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione (PubChem CID 166347310) has the molecular formula C29H31Cl3N6O3 and a molecular weight of 617.97 g/mol. Its IUPAC name is 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
PubChem CID166347310
Molecular FormulaC29H31Cl3N6O3
Molecular Weight617.97 g/mol
Exact Mass616.15
IUPAC Name2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(C(C)(C)c2cn(-c3cc(Cl)c(Cl)cc3Cl)nn2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H31Cl3N6O3/c1-17(2)13-24(38-26(39)18-7-5-6-8-19(18)27(38)40)28(41)35-9-11-36(12-10-35)29(3,4)25-16-37(34-33-25)23-15-21(31)20(30)14-22(23)32/h5-8,14-17,24H,9-13H2,1-4H3
InChIKeyWYGPYVOCKGFCGE-UHFFFAOYSA-N
XLogP5.32
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.97
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione (CID 166347310) is 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione is CC(C)CC(C(=O)N1CCN(C(C)(C)c2cn(-c3cc(Cl)c(Cl)cc3Cl)nn2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione?
The InChIKey is WYGPYVOCKGFCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N6O3/c1-17(2)13-24(38-26(39)18-7-5-6-8-19(18)27(38)40)28(41)35-9-11-36(12-10-35)29(3,4)25-16-37(34-33-25)23-15-21(31)20(30)14-22(23)32/h5-8,14-17,24H,9-13H2,1-4H3.
What are the key properties of 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione?
2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione has a molecular weight of 617.97 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-oxo-1-[4-[2-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-2-yl]piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 166347310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).