(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H30Cl3F3N4O5 — CID 6650891

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650891) has the molecular formula C43H30Cl3F3N4O5 and a molecular weight of 846.09 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6650891
• Molecular Formula: C43H30Cl3F3N4O5
• Molecular Weight: 846.09 g/mol
• Exact Mass: 844.12
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3c(O)ccc4ccccc34)C2=O)cc1Cl
• InChI: InChI=1S/C43H30Cl3F3N4O5/c1-20-6-12-25(17-31(20)45)52-38(55)28-14-13-27-29(34(28)40(52)57)18-30-39(56)53(51-37-32(46)16-23(19-50-37)43(47,48)49)41(58)42(30,22-8-10-24(44)11-9-22)36(27)35-26-5-3-2-4-21(26)7-15-33(35)54/h2-13,15-17,19,28-30,34,36,54H,14,18H2,1H3,(H,50,51)/t28-,29+,30-,34-,36+,42+/m0/s1
• InChIKey: STTWZOJAJSVOSC-KXIVNIGRSA-N
• XLogP: 9.42
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.09
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
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,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650891) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3c(O)ccc4ccccc34)C2=O)cc1Cl.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is STTWZOJAJSVOSC-KXIVNIGRSA-N. The full InChI is InChI=1S/C43H30Cl3F3N4O5/c1-20-6-12-25(17-31(20)45)52-38(55)28-14-13-27-29(34(28)40(52)57)18-30-39(56)53(51-37-32(46)16-23(19-50-37)43(47,48)49)41(58)42(30,22-8-10-24(44)11-9-22)36(27)35-26-5-3-2-4-21(26)7-15-33(35)54/h2-13,15-17,19,28-30,34,36,54H,14,18H2,1H3,(H,50,51)/t28-,29+,30-,34-,36+,42+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 846.09 g/mol, XLogP of 9.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).