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

C43H45N3O7 — CID 5068167

IUPAC2-(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
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C23C)cc(OC)c1O
InChIInChI=1S/C43H45N3O7/c1-43-33(17-14-27-22-35(52-2)38(47)36(23-27)53-3)30-15-16-31-37(32(30)24-34(43)40(49)46(42(43)51)28-12-8-5-9-13-28)41(50)45(39(31)48)29-18-20-44(21-19-29)25-26-10-6-4-7-11-26/h4-15,17,22-23,29,31-34,37,47H,16,18-21,24-25H2,1-3H3
InChIKeySEZWSPLSSADKSJ-UHFFFAOYSA-N
MW715.85 g/mol
LogP5.85
Rot. Bonds8

About 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

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 (PubChem CID 5068167) has the molecular formula C43H45N3O7 and a molecular weight of 715.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID5068167
Molecular FormulaC43H45N3O7
Molecular Weight715.85 g/mol
Exact Mass715.33
IUPAC Name2-(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
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C23C)cc(OC)c1O
InChIInChI=1S/C43H45N3O7/c1-43-33(17-14-27-22-35(52-2)38(47)36(23-27)53-3)30-15-16-31-37(32(30)24-34(43)40(49)46(42(43)51)28-12-8-5-9-13-28)41(50)45(39(31)48)29-18-20-44(21-19-29)25-26-10-6-4-7-11-26/h4-15,17,22-23,29,31-34,37,47H,16,18-21,24-25H2,1-3H3
InChIKeySEZWSPLSSADKSJ-UHFFFAOYSA-N
XLogP5.85
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.85
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-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 6659381
(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,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
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
2,8-bis(1-benzylpiperidin-4-yl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5065384
(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-[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
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)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659490
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=CC2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C23C)cc(OC)c1O.
What is the InChIKey of 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?
The InChIKey is SEZWSPLSSADKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N3O7/c1-43-33(17-14-27-22-35(52-2)38(47)36(23-27)53-3)30-15-16-31-37(32(30)24-34(43)40(49)46(42(43)51)28-12-8-5-9-13-28)41(50)45(39(31)48)29-18-20-44(21-19-29)25-26-10-6-4-7-11-26/h4-15,17,22-23,29,31-34,37,47H,16,18-21,24-25H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 715.85 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5068167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).