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

C46H39ClN4O6S — CID 6660131

About (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6660131) has the molecular formula C46H39ClN4O6S and a molecular weight of 811.36 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6660131
• Molecular Formula: C46H39ClN4O6S
• Molecular Weight: 811.36 g/mol
• Exact Mass: 810.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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(CCc7ccc(O)cc7)C(=O)[C@@H]65)[C@H](c5ccc(O)c6ccccc56)[C@]4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C46H39ClN4O6S/c1-23-32-20-25(47)10-17-37(32)58-41(23)35-22-38(49(3)48-35)51-43(55)34-21-33-30(40(46(34,2)45(51)57)29-15-16-36(53)28-7-5-4-6-27(28)29)13-14-31-39(33)44(56)50(42(31)54)19-18-24-8-11-26(52)12-9-24/h4-13,15-17,20,22,31,33-34,39-40,52-53H,14,18-19,21H2,1-3H3/t31-,33+,34-,39-,40-,46+/m0/s1
• InChIKey: ISMXYJCFPPNHCH-DHIVTPJJSA-N
• XLogP: 8.30
• TPSA: 133.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.36
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
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,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6660131) is (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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(CCc7ccc(O)cc7)C(=O)[C@@H]65)[C@H](c5ccc(O)c6ccccc56)[C@]4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is ISMXYJCFPPNHCH-DHIVTPJJSA-N. The full InChI is InChI=1S/C46H39ClN4O6S/c1-23-32-20-25(47)10-17-37(32)58-41(23)35-22-38(49(3)48-35)51-43(55)34-21-33-30(40(46(34,2)45(51)57)29-15-16-36(53)28-7-5-4-6-27(28)29)13-14-31-39(33)44(56)50(42(31)54)19-18-24-8-11-26(52)12-9-24/h4-13,15-17,20,22,31,33-34,39-40,52-53H,14,18-19,21H2,1-3H3/t31-,33+,34-,39-,40-,46+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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 811.36 g/mol, XLogP of 8.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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 6660131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).