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

C41H43N3O6 — CID 3676711

IUPAC2-(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
SMILESCC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1ccc(OCCO)cc1
InChIInChI=1S/C41H43N3O6/c1-41-34(38(47)44(40(41)49)28-10-6-3-7-11-28)24-33-31(36(41)27-12-14-30(15-13-27)50-23-22-45)16-17-32-35(33)39(48)43(37(32)46)29-18-20-42(21-19-29)25-26-8-4-2-5-9-26/h2-16,29,32-36,45H,17-25H2,1H3
InChIKeyZJMHKCNNFCWYND-UHFFFAOYSA-N
MW673.81 g/mol
LogP4.95
Rot. Bonds8

About 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

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 (PubChem CID 3676711) has the molecular formula C41H43N3O6 and a molecular weight of 673.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID3676711
Molecular FormulaC41H43N3O6
Molecular Weight673.81 g/mol
Exact Mass673.32
IUPAC Name2-(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
SMILESCC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1ccc(OCCO)cc1
InChIInChI=1S/C41H43N3O6/c1-41-34(38(47)44(40(41)49)28-10-6-3-7-11-28)24-33-31(36(41)27-12-14-30(15-13-27)50-23-22-45)16-17-32-35(33)39(48)43(37(32)46)29-18-20-42(21-19-29)25-26-8-4-2-5-9-26/h2-16,29,32-36,45H,17-25H2,1H3
InChIKeyZJMHKCNNFCWYND-UHFFFAOYSA-N
XLogP4.95
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.81
LogP ≤ 54.95
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'}

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Related Compounds

(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-(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,6S,6aS,9aR,10aS,10bR)-2-(4-chlorophenyl)-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 6659708
2-ethyl-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 4048356
(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-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4089502
(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-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 6659698
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-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 6659703
(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
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,10aR,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666642
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1ccc(OCCO)cc1.
What is the InChIKey of 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?
The InChIKey is ZJMHKCNNFCWYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O6/c1-41-34(38(47)44(40(41)49)28-10-6-3-7-11-28)24-33-31(36(41)27-12-14-30(15-13-27)50-23-22-45)16-17-32-35(33)39(48)43(37(32)46)29-18-20-42(21-19-29)25-26-8-4-2-5-9-26/h2-16,29,32-36,45H,17-25H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 673.81 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3676711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).