2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione

C32H28ClN5O3 — CID 147690121

About 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione

2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 147690121) has the molecular formula C32H28ClN5O3 and a molecular weight of 566.06 g/mol. Its IUPAC name is 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 147690121
• Molecular Formula: C32H28ClN5O3
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: CC1CC(Cl)=CC=C1C(c1ccc(-c2ncnc3c2ncn3C2CCCCO2)cc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H28ClN5O3/c1-19-16-22(33)13-14-23(19)29(38-31(39)24-6-2-3-7-25(24)32(38)40)21-11-9-20(10-12-21)27-28-30(35-17-34-27)37(18-36-28)26-8-4-5-15-41-26/h2-3,6-7,9-14,17-19,26,29H,4-5,8,15-16H2,1H3
• InChIKey: GQUUOEQSSNRVBW-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione (CID 147690121) is 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione is CC1CC(Cl)=CC=C1C(c1ccc(-c2ncnc3c2ncn3C2CCCCO2)cc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is GQUUOEQSSNRVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O3/c1-19-16-22(33)13-14-23(19)29(38-31(39)24-6-2-3-7-25(24)32(38)40)21-11-9-20(10-12-21)27-28-30(35-17-34-27)37(18-36-28)26-8-4-5-15-41-26/h2-3,6-7,9-14,17-19,26,29H,4-5,8,15-16H2,1H3.

What are the key properties of 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione?

2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 566.06 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 147690121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).