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

C43H39ClFN3O5 — CID 5103282

IUPAC2-(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
SMILESCC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1ccc(O)c2ccccc12
InChIInChI=1S/C43H39ClFN3O5/c1-43-33(40(51)48(42(43)53)26-11-15-35(45)34(44)21-26)22-32-30(38(43)29-14-16-36(49)28-10-6-5-9-27(28)29)12-13-31-37(32)41(52)47(39(31)50)25-17-19-46(20-18-25)23-24-7-3-2-4-8-24/h2-12,14-16,21,25,31-33,37-38,49H,13,17-20,22-23H2,1H3
InChIKeyCCTNIPBFNXYAFF-UHFFFAOYSA-N
MW732.25 g/mol
LogP7.23
Rot. Bonds5

About 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

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 (PubChem CID 5103282) has the molecular formula C43H39ClFN3O5 and a molecular weight of 732.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID5103282
Molecular FormulaC43H39ClFN3O5
Molecular Weight732.25 g/mol
Exact Mass731.26
IUPAC Name2-(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
SMILESCC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1ccc(O)c2ccccc12
InChIInChI=1S/C43H39ClFN3O5/c1-43-33(40(51)48(42(43)53)26-11-15-35(45)34(44)21-26)22-32-30(38(43)29-14-16-36(49)28-10-6-5-9-27(28)29)12-13-31-37(32)41(52)47(39(31)50)25-17-19-46(20-18-25)23-24-7-3-2-4-8-24/h2-12,14-16,21,25,31-33,37-38,49H,13,17-20,22-23H2,1H3
InChIKeyCCTNIPBFNXYAFF-UHFFFAOYSA-N
XLogP7.23
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.25
LogP ≤ 57.23
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 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 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-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655766
(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-[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
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6660107
(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-benzyl-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4171634
(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
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
8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-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 4614913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1ccc(O)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is CCTNIPBFNXYAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39ClFN3O5/c1-43-33(40(51)48(42(43)53)26-11-15-35(45)34(44)21-26)22-32-30(38(43)29-14-16-36(49)28-10-6-5-9-27(28)29)12-13-31-37(32)41(52)47(39(31)50)25-17-19-46(20-18-25)23-24-7-3-2-4-8-24/h2-12,14-16,21,25,31-33,37-38,49H,13,17-20,22-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 732.25 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5103282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).