(3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C43H35ClF3N3O7 — CID 6661244

About (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661244) has the molecular formula C43H35ClF3N3O7 and a molecular weight of 798.21 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661244
• Molecular Formula: C43H35ClF3N3O7
• Molecular Weight: 798.21 g/mol
• Exact Mass: 797.21
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O
• InChI: InChI=1S/C43H35ClF3N3O7/c1-49(39-30(44)16-17-33(48-39)43(45,46)47)50-40(54)26-15-14-25-28(35(26)41(50)55)20-29-37(52)27(22-10-6-4-7-11-22)21-34(51)42(29,24-12-8-5-9-13-24)36(25)23-18-31(56-2)38(53)32(19-23)57-3/h4-14,16-19,21,26,28-29,35-36,53H,15,20H2,1-3H3/t26-,28+,29-,35-,36-,42-/m0/s1
• InChIKey: DNLSVOSNGRVKHE-RFZRPPRNSA-N
• XLogP: 7.35
• TPSA: 126.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.21
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661244) is (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(OC)c1O.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is DNLSVOSNGRVKHE-RFZRPPRNSA-N. The full InChI is InChI=1S/C43H35ClF3N3O7/c1-49(39-30(44)16-17-33(48-39)43(45,46)47)50-40(54)26-15-14-25-28(35(26)41(50)55)20-29-37(52)27(22-10-6-4-7-11-22)21-34(51)42(29,24-12-8-5-9-13-24)36(25)23-18-31(56-2)38(53)32(19-23)57-3/h4-14,16-19,21,26,28-29,35-36,53H,15,20H2,1-3H3/t26-,28+,29-,35-,36-,42-/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 798.21 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).