(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H43N3O6 — CID 6659262

IUPAC(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)ccc1O
InChIInChI=1S/C42H43N3O6/c1-42-33(17-13-26-14-18-35(46)36(23-26)51-2)30-15-16-31-37(32(30)24-34(42)39(48)45(41(42)50)28-11-7-4-8-12-28)40(49)44(38(31)47)29-19-21-43(22-20-29)25-27-9-5-3-6-10-27/h3-15,17-18,23,29,31-34,37,46H,16,19-22,24-25H2,1-2H3/t31-,32+,33-,34-,37-,42-/m0/s1
InChIKeyRKGCBVBXANHVEP-HWSCDCBKSA-N
MW685.82 g/mol
LogP5.84
Rot. Bonds7

About (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659262) has the molecular formula C42H43N3O6 and a molecular weight of 685.82 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6659262
Molecular FormulaC42H43N3O6
Molecular Weight685.82 g/mol
Exact Mass685.32
IUPAC Name(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)ccc1O
InChIInChI=1S/C42H43N3O6/c1-42-33(17-13-26-14-18-35(46)36(23-26)51-2)30-15-16-31-37(32(30)24-34(42)39(48)45(41(42)50)28-11-7-4-8-12-28)40(49)44(38(31)47)29-19-21-43(22-20-29)25-27-9-5-3-6-10-27/h3-15,17-18,23,29,31-34,37,46H,16,19-22,24-25H2,1-2H3/t31-,32+,33-,34-,37-,42-/m0/s1
InChIKeyRKGCBVBXANHVEP-HWSCDCBKSA-N
XLogP5.84
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-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

2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5068167
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659246
(3aS,6S,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659242
2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4163486
2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4083136
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4577703
(3aS,6S,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659274
(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
(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
2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3554064
2-(1-benzylpiperidin-4-yl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3676711
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659262) is (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-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,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)ccc1O.
What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is RKGCBVBXANHVEP-HWSCDCBKSA-N. The full InChI is InChI=1S/C42H43N3O6/c1-42-33(17-13-26-14-18-35(46)36(23-26)51-2)30-15-16-31-37(32(30)24-34(42)39(48)45(41(42)50)28-11-7-4-8-12-28)40(49)44(38(31)47)29-19-21-43(22-20-29)25-27-9-5-3-6-10-27/h3-15,17-18,23,29,31-34,37,46H,16,19-22,24-25H2,1-2H3/t31-,32+,33-,34-,37-,42-/m0/s1.
What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 685.82 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).