(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C51H38ClN5O6S — CID 6659904

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659904) has the molecular formula C51H38ClN5O6S and a molecular weight of 884.41 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6659904
• Molecular Formula: C51H38ClN5O6S
• Molecular Weight: 884.41 g/mol
• Exact Mass: 883.22
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1c(-c2cc(N3C(=O)[C@@H]4C[C@@H]5C(=CC[C@@H]6C(=O)N(c7ccc(-c8nc9ccccc9o8)cc7)C(=O)[C@@H]65)[C@H](c5c(O)ccc6ccccc56)[C@]4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C51H38ClN5O6S/c1-25-33-22-28(52)15-21-40(33)64-45(25)37-24-41(55(3)54-37)57-48(60)35-23-34-31(44(51(35,2)50(57)62)43-30-9-5-4-8-26(30)14-20-38(43)58)18-19-32-42(34)49(61)56(47(32)59)29-16-12-27(13-17-29)46-53-36-10-6-7-11-39(36)63-46/h4-18,20-22,24,32,34-35,42,44,58H,19,23H2,1-3H3/t32-,34+,35-,42-,44+,51+/m0/s1
• InChIKey: CFNNKWOOAFYLCE-PYONTJOCSA-N
• XLogP: 10.37
• TPSA: 138.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.41
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659904) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1c(-c2cc(N3C(=O)[C@@H]4C[C@@H]5C(=CC[C@@H]6C(=O)N(c7ccc(-c8nc9ccccc9o8)cc7)C(=O)[C@@H]65)[C@H](c5c(O)ccc6ccccc56)[C@]4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is CFNNKWOOAFYLCE-PYONTJOCSA-N. The full InChI is InChI=1S/C51H38ClN5O6S/c1-25-33-22-28(52)15-21-40(33)64-45(25)37-24-41(55(3)54-37)57-48(60)35-23-34-31(44(51(35,2)50(57)62)43-30-9-5-4-8-26(30)14-20-38(43)58)18-19-32-42(34)49(61)56(47(32)59)29-16-12-27(13-17-29)46-53-36-10-6-7-11-39(36)63-46/h4-18,20-22,24,32,34-35,42,44,58H,19,23H2,1-3H3/t32-,34+,35-,42-,44+,51+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 884.41 g/mol, XLogP of 10.37, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).