2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol

C33H30N6O3 — CID 169424971

About 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol

2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol (PubChem CID 169424971) has the molecular formula C33H30N6O3 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol.

Molecular Properties

• Compound Name: 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol
• PubChem CID: 169424971
• Molecular Formula: C33H30N6O3
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol
• SMILES: CN(CCN1C(=O)c2ccccc2C1=O)Cc1ccc(-c2cccnc2)nc1.OCc1cncc(-c2cccnc2)c1
• InChI: InChI=1S/C22H20N4O2.C11H10N2O/c1-25(11-12-26-21(27)18-6-2-3-7-19(18)22(26)28)15-16-8-9-20(24-13-16)17-5-4-10-23-14-17;14-8-9-4-11(7-13-5-9)10-2-1-3-12-6-10/h2-10,13-14H,11-12,15H2,1H3;1-7,14H,8H2
• InChIKey: FABIWQFKOMDXNK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol?

The IUPAC name of 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol (CID 169424971) is 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol.

What is the SMILES notation for 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol?

The canonical SMILES for 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol is CN(CCN1C(=O)c2ccccc2C1=O)Cc1ccc(-c2cccnc2)nc1.OCc1cncc(-c2cccnc2)c1.

What is the InChIKey of 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol?

The InChIKey is FABIWQFKOMDXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2.C11H10N2O/c1-25(11-12-26-21(27)18-6-2-3-7-19(18)22(26)28)15-16-8-9-20(24-13-16)17-5-4-10-23-14-17;14-8-9-4-11(7-13-5-9)10-2-1-3-12-6-10/h2-10,13-14H,11-12,15H2,1H3;1-7,14H,8H2.

What are the key properties of 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol?

2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol has a molecular weight of 558.64 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[(6-pyridin-3-yl-3-pyridinyl)methyl]amino]ethyl]isoindole-1,3-dione;(5-pyridin-3-yl-3-pyridinyl)methanol is sourced from PubChem (CID 169424971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).