3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C26H21N5O3 — CID 39965493

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C26H21N5O3/c1-17(18-10-12-20(13-11-18)30-16-27-15-28-30)29(2)24(32)19-6-5-7-21(14-19)31-25(33)22-8-3-4-9-23(22)26(31)34/h3-17H,1-2H3/t17-/m0/s1
InChIKeyHZYGQJJKHLHVNE-KRWDZBQOSA-N
MW451.49 g/mol
LogP3.90
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 39965493) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID39965493
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C26H21N5O3/c1-17(18-10-12-20(13-11-18)30-16-27-15-28-30)29(2)24(32)19-6-5-7-21(14-19)31-25(33)22-8-3-4-9-23(22)26(31)34/h3-17H,1-2H3/t17-/m0/s1
InChIKeyHZYGQJJKHLHVNE-KRWDZBQOSA-N
XLogP3.90
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 39965493) is 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is HZYGQJJKHLHVNE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-17(18-10-12-20(13-11-18)30-16-27-15-28-30)29(2)24(32)19-6-5-7-21(14-19)31-25(33)22-8-3-4-9-23(22)26(31)34/h3-17H,1-2H3/t17-/m0/s1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 39965493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).