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

C45H49ClN4O6 — CID 5065384

IUPAC2,8-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C32)cc(Cl)c1O
InChIInChI=1S/C45H49ClN4O6/c1-56-37-23-29(22-36(46)41(37)51)38-32-12-13-33-39(44(54)49(42(33)52)30-14-18-47(19-15-30)25-27-8-4-2-5-9-27)34(32)24-35-40(38)45(55)50(43(35)53)31-16-20-48(21-17-31)26-28-10-6-3-7-11-28/h2-12,22-23,30-31,33-35,38-40,51H,13-21,24-26H2,1H3
InChIKeyCOTWBNJMRBZXIE-UHFFFAOYSA-N
MW777.36 g/mol
LogP6.02
Rot. Bonds8

About 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

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 (PubChem CID 5065384) has the molecular formula C45H49ClN4O6 and a molecular weight of 777.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,8-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
PubChem CID5065384
Molecular FormulaC45H49ClN4O6
Molecular Weight777.36 g/mol
Exact Mass776.33
IUPAC Name2,8-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C32)cc(Cl)c1O
InChIInChI=1S/C45H49ClN4O6/c1-56-37-23-29(22-36(46)41(37)51)38-32-12-13-33-39(44(54)49(42(33)52)30-14-18-47(19-15-30)25-27-8-4-2-5-9-27)34(32)24-35-40(38)45(55)50(43(35)53)31-16-20-48(21-17-31)26-28-10-6-3-7-11-28/h2-12,22-23,30-31,33-35,38-40,51H,13-21,24-26H2,1H3
InChIKeyCOTWBNJMRBZXIE-UHFFFAOYSA-N
XLogP6.02
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.36
LogP ≤ 56.02
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 2,8-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 with MolForge

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Related Compounds

2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118503
2,8-bis(1-benzylpiperidin-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3674157
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(1-benzylpiperidin-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637920
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
2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5105334
2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4133629
4-[8-(4-carboxy-3-hydroxyphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 3654332
2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3301893
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653220
(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,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655310
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C32)cc(Cl)c1O.
What is the InChIKey of 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?
The InChIKey is COTWBNJMRBZXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49ClN4O6/c1-56-37-23-29(22-36(46)41(37)51)38-32-12-13-33-39(44(54)49(42(33)52)30-14-18-47(19-15-30)25-27-8-4-2-5-9-27)34(32)24-35-40(38)45(55)50(43(35)53)31-16-20-48(21-17-31)26-28-10-6-3-7-11-28/h2-12,22-23,30-31,33-35,38-40,51H,13-21,24-26H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 777.36 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5065384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).