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

C39H37ClFN3O5 — CID 6655766

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@@H]31)[C@@H]2c1ccccc1O
InChIInChI=1S/C39H37ClFN3O5/c1-39-29(36(47)44(38(39)49)24-11-14-31(41)30(40)19-24)20-28-25(34(39)26-9-5-6-10-32(26)45)12-13-27-33(28)37(48)43(35(27)46)23-15-17-42(18-16-23)21-22-7-3-2-4-8-22/h2-12,14,19,23,27-29,33-34,45H,13,15-18,20-21H2,1H3/t27-,28+,29-,33-,34+,39+/m0/s1
InChIKeyRKQSLBSAQXARDH-IFTHLMSISA-N
MW682.19 g/mol
LogP6.08
Rot. Bonds5

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-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-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655766) has the molecular formula C39H37ClFN3O5 and a molecular weight of 682.19 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-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-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6655766
Molecular FormulaC39H37ClFN3O5
Molecular Weight682.19 g/mol
Exact Mass681.24
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@@H]31)[C@@H]2c1ccccc1O
InChIInChI=1S/C39H37ClFN3O5/c1-39-29(36(47)44(38(39)49)24-11-14-31(41)30(40)19-24)20-28-25(34(39)26-9-5-6-10-32(26)45)12-13-27-33(28)37(48)43(35(27)46)23-15-17-42(18-16-23)21-22-7-3-2-4-8-22/h2-12,14,19,23,27-29,33-34,45H,13,15-18,20-21H2,1H3/t27-,28+,29-,33-,34+,39+/m0/s1
InChIKeyRKQSLBSAQXARDH-IFTHLMSISA-N
XLogP6.08
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.19
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656906
2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5103282
2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4082519
2-benzyl-8-(3-chloro-4-fluorophenyl)-6-(5-chloro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3684934
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656982
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5169403
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-(3-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657438
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594242
2-benzyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4079176
8-(3-chloro-4-fluorophenyl)-6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5154430
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676702
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651738

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-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-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655766) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-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-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-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-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@@H]31)[C@@H]2c1ccccc1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is RKQSLBSAQXARDH-IFTHLMSISA-N. The full InChI is InChI=1S/C39H37ClFN3O5/c1-39-29(36(47)44(38(39)49)24-11-14-31(41)30(40)19-24)20-28-25(34(39)26-9-5-6-10-32(26)45)12-13-27-33(28)37(48)43(35(27)46)23-15-17-42(18-16-23)21-22-7-3-2-4-8-22/h2-12,14,19,23,27-29,33-34,45H,13,15-18,20-21H2,1H3/t27-,28+,29-,33-,34+,39+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-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-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-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 682.19 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-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 6655766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).