10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C26H26Cl2N2O4 — CID 129139317

About 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129139317) has the molecular formula C26H26Cl2N2O4 and a molecular weight of 501.41 g/mol. Its IUPAC name is 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

• Compound Name: 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• PubChem CID: 129139317
• Molecular Formula: C26H26Cl2N2O4
• Molecular Weight: 501.41 g/mol
• Exact Mass: 500.13
• IUPAC Name: 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• SMILES: COc1nc(Cl)cc2c1C1(O)C(O)C(CN(C)C)C(c3ccccc3)C1(c1ccc(Cl)cc1)O2
• InChI: InChI=1S/C26H26Cl2N2O4/c1-30(2)14-18-21(15-7-5-4-6-8-15)26(16-9-11-17(27)12-10-16)25(32,23(18)31)22-19(34-26)13-20(28)29-24(22)33-3/h4-13,18,21,23,31-32H,14H2,1-3H3
• InChIKey: ZMOQZXRNKBJJFF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 75.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	4.21
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 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The IUPAC name of 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129139317) is 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

What is the SMILES notation for 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The canonical SMILES for 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1nc(Cl)cc2c1C1(O)C(O)C(CN(C)C)C(c3ccccc3)C1(c1ccc(Cl)cc1)O2.

What is the InChIKey of 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The InChIKey is ZMOQZXRNKBJJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4/c1-30(2)14-18-21(15-7-5-4-6-8-15)26(16-9-11-17(27)12-10-16)25(32,23(18)31)22-19(34-26)13-20(28)29-24(22)33-3/h4-13,18,21,23,31-32H,14H2,1-3H3.

What are the key properties of 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 501.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-6-(4-chlorophenyl)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129139317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).