4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine

C32H31N3O3 — CID 145318802

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

4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine (PubChem CID 145318802) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine.

Molecular Properties

• Compound Name: 4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine
• PubChem CID: 145318802
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: 4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine
• SMILES: CNCc1ccccc1.COc1cncc2c1[C@]1(O)CC[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/C24H20N2O3.C8H11N/c1-28-20-14-26-15-21-22(20)23(27)12-11-19(17-5-3-2-4-6-17)24(23,29-21)18-9-7-16(13-25)8-10-18;1-9-7-8-5-3-2-4-6-8/h2-10,14-15,19,27H,11-12H2,1H3;2-6,9H,7H2,1H3/t19-,23+,24-;/m0./s1
• InChIKey: WOXYZTIMHXWDAD-DZCBXEEYSA-N
• XLogP: 5.42
• TPSA: 87.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine (CID 145318802) is 4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine.

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

The canonical SMILES for 4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine is CNCc1ccccc1.COc1cncc2c1[C@]1(O)CC[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.

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

The InChIKey is WOXYZTIMHXWDAD-DZCBXEEYSA-N. The full InChI is InChI=1S/C24H20N2O3.C8H11N/c1-28-20-14-26-15-21-22(20)23(27)12-11-19(17-5-3-2-4-6-17)24(23,29-21)18-9-7-16(13-25)8-10-18;1-9-7-8-5-3-2-4-6-8/h2-10,14-15,19,27H,11-12H2,1H3;2-6,9H,7H2,1H3/t19-,23+,24-;/m0./s1.

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

4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine has a molecular weight of 505.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 145318802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).