4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine

C26H26ClN3O3 — CID 145318885

About 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine

4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine (PubChem CID 145318885) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine.

Molecular Properties

• Compound Name: 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine
• PubChem CID: 145318885
• Molecular Formula: C26H26ClN3O3
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.17
• IUPAC Name: 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine
• SMILES: CNC.COc1nc(Cl)cc2c1C1(O)CCC(c3ccccc3)C1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/C24H19ClN2O3.C2H7N/c1-29-22-21-19(13-20(25)27-22)30-24(17-9-7-15(14-26)8-10-17)18(11-12-23(21,24)28)16-5-3-2-4-6-16;1-3-2/h2-10,13,18,28H,11-12H2,1H3;3H,1-2H3
• InChIKey: HOJVTKCLVDNECE-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 87.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine?

The IUPAC name of 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine (CID 145318885) is 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine.

What is the SMILES notation for 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine?

The canonical SMILES for 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine is CNC.COc1nc(Cl)cc2c1C1(O)CCC(c3ccccc3)C1(c1ccc(C#N)cc1)O2.

What is the InChIKey of 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine?

The InChIKey is HOJVTKCLVDNECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3.C2H7N/c1-29-22-21-19(13-20(25)27-22)30-24(17-9-7-15(14-26)8-10-17)18(11-12-23(21,24)28)16-5-3-2-4-6-16;1-3-2/h2-10,13,18,28H,11-12H2,1H3;3H,1-2H3.

What are the key properties of 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine?

4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine has a molecular weight of 463.97 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine is sourced from PubChem (CID 145318885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).