N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C29H25N3O5 — CID 17361709

About N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 17361709) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
• PubChem CID: 17361709
• Molecular Formula: C29H25N3O5
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.18
• IUPAC Name: N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
• SMILES: Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)C(=O)N(CC4CCCO4)C5=O)c3)nc2c1
• InChI: InChI=1S/C29H25N3O5/c1-16-5-10-25-24(12-16)31-27(37-25)19-7-6-17(2)23(14-19)30-26(33)18-8-9-21-22(13-18)29(35)32(28(21)34)15-20-4-3-11-36-20/h5-10,12-14,20H,3-4,11,15H2,1-2H3,(H,30,33)
• InChIKey: ZPSXBEQOHCSHCV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?

The IUPAC name of N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 17361709) is N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

What is the SMILES notation for N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?

The canonical SMILES for N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)C(=O)N(CC4CCCO4)C5=O)c3)nc2c1.

What is the InChIKey of N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?

The InChIKey is ZPSXBEQOHCSHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-16-5-10-25-24(12-16)31-27(37-25)19-7-6-17(2)23(14-19)30-26(33)18-8-9-21-22(13-18)29(35)32(28(21)34)15-20-4-3-11-36-20/h5-10,12-14,20H,3-4,11,15H2,1-2H3,(H,30,33).

What are the key properties of N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?

N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 17361709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).