4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol

C30H33N3O5 — CID 145319256

About 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol

4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol (PubChem CID 145319256) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol.

Molecular Properties

• Compound Name: 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol
• PubChem CID: 145319256
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol
• SMILES: CO.COc1cncc2c1C1(O)C(CN3CCOCC3)CC(c3ccccc3)C1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/C29H29N3O4.CH4O/c1-34-25-17-31-18-26-27(25)28(33)23(19-32-11-13-35-14-12-32)15-24(21-5-3-2-4-6-21)29(28,36-26)22-9-7-20(16-30)8-10-22;1-2/h2-10,17-18,23-24,33H,11-15,19H2,1H3;2H,1H3
• InChIKey: WGVJGXOISGIWNB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 108.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol?

The IUPAC name of 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol (CID 145319256) is 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol.

What is the SMILES notation for 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol?

The canonical SMILES for 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol is CO.COc1cncc2c1C1(O)C(CN3CCOCC3)CC(c3ccccc3)C1(c1ccc(C#N)cc1)O2.

What is the InChIKey of 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol?

The InChIKey is WGVJGXOISGIWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4.CH4O/c1-34-25-17-31-18-26-27(25)28(33)23(19-32-11-13-35-14-12-32)15-24(21-5-3-2-4-6-21)29(28,36-26)22-9-7-20(16-30)8-10-22;1-2/h2-10,17-18,23-24,33H,11-15,19H2,1H3;2H,1H3.

What are the key properties of 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol?

4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol has a molecular weight of 515.61 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol is sourced from PubChem (CID 145319256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).