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

C36H29Cl2F3N4O7 — CID 6649694

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

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 6649694) has the molecular formula C36H29Cl2F3N4O7 and a molecular weight of 757.55 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 6649694
• Molecular Formula: C36H29Cl2F3N4O7
• Molecular Weight: 757.55 g/mol
• Exact Mass: 756.14
• IUPAC Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]23c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C36H29Cl2F3N4O7/c1-16-12-17(2-9-26(16)46)29-21-7-8-22-28(33(51)44(31(22)49)11-10-27(47)48)23(21)14-24-32(50)45(34(52)35(24,29)18-3-5-20(37)6-4-18)43-30-25(38)13-19(15-42-30)36(39,40)41/h2-7,9,12-13,15,22-24,28-29,46H,8,10-11,14H2,1H3,(H,42,43)(H,47,48)/t22-,23+,24-,28-,29-,35+/m0/s1
• InChIKey: RCJIVRPMFWKXNM-NXLDUOGXSA-N
• XLogP: 5.88
• TPSA: 157.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 6649694) is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

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

The canonical SMILES for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]23c2ccc(Cl)cc2)ccc1O.

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

The InChIKey is RCJIVRPMFWKXNM-NXLDUOGXSA-N. The full InChI is InChI=1S/C36H29Cl2F3N4O7/c1-16-12-17(2-9-26(16)46)29-21-7-8-22-28(33(51)44(31(22)49)11-10-27(47)48)23(21)14-24-32(50)45(34(52)35(24,29)18-3-5-20(37)6-4-18)43-30-25(38)13-19(15-42-30)36(39,40)41/h2-7,9,12-13,15,22-24,28-29,46H,8,10-11,14H2,1H3,(H,42,43)(H,47,48)/t22-,23+,24-,28-,29-,35+/m0/s1.

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

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 757.55 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 6649694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).