3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide

C28H25N3O2 — CID 137064419

About 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide

3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 137064419) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
• PubChem CID: 137064419
• Molecular Formula: C28H25N3O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.19
• IUPAC Name: 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
• SMILES: Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C\c3c(O)ccc4ccccc34)c1)C2
• InChI: InChI=1S/C28H25N3O2/c1-18-12-22-16-31(17-23(22)13-19(18)2)24-8-5-7-21(14-24)28(33)30-29-15-26-25-9-4-3-6-20(25)10-11-27(26)32/h3-15,32H,16-17H2,1-2H3,(H,30,33)/b29-15-
• InChIKey: QHQQBRZQAOKJMM-FDVSRXAVSA-N
• XLogP: 5.45
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?

The IUPAC name of 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide (CID 137064419) is 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

What is the SMILES notation for 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?

The canonical SMILES for 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide is Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C\c3c(O)ccc4ccccc34)c1)C2.

What is the InChIKey of 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?

The InChIKey is QHQQBRZQAOKJMM-FDVSRXAVSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-18-12-22-16-31(17-23(22)13-19(18)2)24-8-5-7-21(14-24)28(33)30-29-15-26-25-9-4-3-6-20(25)10-11-27(26)32/h3-15,32H,16-17H2,1-2H3,(H,30,33)/b29-15-.

What are the key properties of 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide?

3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 435.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 137064419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).