2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione

C29H29N3O3 — CID 156771396

IUPAC2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
SMILESCc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(C(=O)N3CCN(C(C)C)CC3)cc2C1=O
InChIInChI=1S/C29H29N3O3/c1-19(2)30-14-16-31(17-15-30)27(33)22-12-13-24-25(18-22)29(35)32(28(24)34)26-11-7-10-23(20(26)3)21-8-5-4-6-9-21/h4-13,18-19H,14-17H2,1-3H3
InChIKeyMHAXOUSKWBGTLI-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.63
Rot. Bonds4

About 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione

2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione (PubChem CID 156771396) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
PubChem CID156771396
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
SMILESCc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(C(=O)N3CCN(C(C)C)CC3)cc2C1=O
InChIInChI=1S/C29H29N3O3/c1-19(2)30-14-16-31(17-15-30)27(33)22-12-13-24-25(18-22)29(35)32(28(24)34)26-11-7-10-23(20(26)3)21-8-5-4-6-9-21/h4-13,18-19H,14-17H2,1-3H3
InChIKeyMHAXOUSKWBGTLI-UHFFFAOYSA-N
XLogP4.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione (CID 156771396) is 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione is Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(C(=O)N3CCN(C(C)C)CC3)cc2C1=O.
What is the InChIKey of 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The InChIKey is MHAXOUSKWBGTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19(2)30-14-16-31(17-15-30)27(33)22-12-13-24-25(18-22)29(35)32(28(24)34)26-11-7-10-23(20(26)3)21-8-5-4-6-9-21/h4-13,18-19H,14-17H2,1-3H3.
What are the key properties of 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione has a molecular weight of 467.57 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-phenylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 156771396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).