(3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C34H31ClF3N3O5 — CID 6666545

About (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-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-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666545) has the molecular formula C34H31ClF3N3O5 and a molecular weight of 654.09 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-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-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666545
• Molecular Formula: C34H31ClF3N3O5
• Molecular Weight: 654.09 g/mol
• Exact Mass: 653.19
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=CCc1cccc([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=C(C)C(=O)[C@@]23C)c1O
• InChI: InChI=1S/C34H31ClF3N3O5/c1-5-7-17-8-6-9-20(28(17)43)27-18-10-11-19-26(21(18)15-22-24(42)14-16(2)29(44)33(22,27)3)32(46)41(31(19)45)40(4)30-23(35)12-13-25(39-30)34(36,37)38/h5-6,8-10,12-14,19,21-22,26-27,43H,1,7,11,15H2,2-4H3/t19-,21+,22-,26-,27+,33+/m0/s1
• InChIKey: GSPNWJDPVMLKRN-QVYBDIKLSA-N
• XLogP: 5.99
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.09
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-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-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666545) is (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-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-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-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-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=CCc1cccc([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=C(C)C(=O)[C@@]23C)c1O.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is GSPNWJDPVMLKRN-QVYBDIKLSA-N. The full InChI is InChI=1S/C34H31ClF3N3O5/c1-5-7-17-8-6-9-20(28(17)43)27-18-10-11-19-26(21(18)15-22-24(42)14-16(2)29(44)33(22,27)3)32(46)41(31(19)45)40(4)30-23(35)12-13-25(39-30)34(36,37)38/h5-6,8-10,12-14,19,21-22,26-27,43H,1,7,11,15H2,2-4H3/t19-,21+,22-,26-,27+,33+/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-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-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 654.09 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-hydroxy-3-prop-2-enylphenyl)-6a,8-dimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).