2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate

C30H31N3O5S — CID 57223703

About 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate

2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate (PubChem CID 57223703) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate
• PubChem CID: 57223703
• Molecular Formula: C30H31N3O5S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate
• SMILES: COc1ccc2c(c1)-c1nc(Nc3ccc(OCCOS(=O)(=O)c4ccccc4C)cc3)ncc1CC2(C)C
• InChI: InChI=1S/C30H31N3O5S/c1-20-7-5-6-8-27(20)39(34,35)38-16-15-37-23-11-9-22(10-12-23)32-29-31-19-21-18-30(2,3)26-14-13-24(36-4)17-25(26)28(21)33-29/h5-14,17,19H,15-16,18H2,1-4H3,(H,31,32,33)
• InChIKey: BLVMMNOONAKHJO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate?

The IUPAC name of 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate (CID 57223703) is 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate.

What is the SMILES notation for 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate?

The canonical SMILES for 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate is COc1ccc2c(c1)-c1nc(Nc3ccc(OCCOS(=O)(=O)c4ccccc4C)cc3)ncc1CC2(C)C.

What is the InChIKey of 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate?

The InChIKey is BLVMMNOONAKHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-20-7-5-6-8-27(20)39(34,35)38-16-15-37-23-11-9-22(10-12-23)32-29-31-19-21-18-30(2,3)26-14-13-24(36-4)17-25(26)28(21)33-29/h5-14,17,19H,15-16,18H2,1-4H3,(H,31,32,33).

What are the key properties of 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate?

2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate has a molecular weight of 545.66 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate is sourced from PubChem (CID 57223703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).