8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H31BrCl2N2O5 — CID 4149957

IUPAC8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(C)c1O
InChIInChI=1S/C29H31BrCl2N2O5/c1-14-10-16(11-15(2)23(14)35)22-18-8-9-19-21(25(37)34(24(19)36)17-6-4-3-5-7-17)20(18)12-28(31)26(38)33(13-30)27(39)29(22,28)32/h8,10-11,17,19-22,35H,3-7,9,12-13H2,1-2H3
InChIKeyPATGVIBWMRGTMU-UHFFFAOYSA-N
MW638.39 g/mol
LogP5.05
Rot. Bonds3

About 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4149957) has the molecular formula C29H31BrCl2N2O5 and a molecular weight of 638.39 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4149957
Molecular FormulaC29H31BrCl2N2O5
Molecular Weight638.39 g/mol
Exact Mass636.08
IUPAC Name8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(C)c1O
InChIInChI=1S/C29H31BrCl2N2O5/c1-14-10-16(11-15(2)23(14)35)22-18-8-9-19-21(25(37)34(24(19)36)17-6-4-3-5-7-17)20(18)12-28(31)26(38)33(13-30)27(39)29(22,28)32/h8,10-11,17,19-22,35H,3-7,9,12-13H2,1-2H3
InChIKeyPATGVIBWMRGTMU-UHFFFAOYSA-N
XLogP5.05
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645233
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646444
8-(bromomethyl)-2-tert-butyl-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4174630
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642796
8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3343363
8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5099535
8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4564670
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643708
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644658
6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4248550
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,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-hydroxy-6-(4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644625

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4149957) is 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(C)c1O.
What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is PATGVIBWMRGTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrCl2N2O5/c1-14-10-16(11-15(2)23(14)35)22-18-8-9-19-21(25(37)34(24(19)36)17-6-4-3-5-7-17)20(18)12-28(31)26(38)33(13-30)27(39)29(22,28)32/h8,10-11,17,19-22,35H,3-7,9,12-13H2,1-2H3.
What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 638.39 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4149957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).