4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C29H32N4O5 — CID 163272749

About 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 163272749) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
• PubChem CID: 163272749
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
• SMILES: CON[C@@H]1[C@H](CN(C)C)[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(OC)nc(OC)c3[C@]12O
• InChI: InChI=1S/C29H32N4O5/c1-33(2)17-21-24(19-9-7-6-8-10-19)29(20-13-11-18(16-30)12-14-20)28(34,26(21)32-37-5)25-22(38-29)15-23(35-3)31-27(25)36-4/h6-15,21,24,26,32,34H,17H2,1-5H3/t21-,24-,26-,28+,29+/m1/s1
• InChIKey: ZCBCCXFRZHVBEX-SKIUGIQWSA-N
• XLogP: 2.94
• TPSA: 109.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

The IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 163272749) is 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is CON[C@@H]1[C@H](CN(C)C)[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(OC)nc(OC)c3[C@]12O.

What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

The InChIKey is ZCBCCXFRZHVBEX-SKIUGIQWSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-33(2)17-21-24(19-9-7-6-8-10-19)29(20-13-11-18(16-30)12-14-20)28(34,26(21)32-37-5)25-22(38-29)15-23(35-3)31-27(25)36-4/h6-15,21,24,26,32,34H,17H2,1-5H3/t21-,24-,26-,28+,29+/m1/s1.

What are the key properties of 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 516.60 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 163272749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).