(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H24BrCl3N2O5 — CID 6643096

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]3(Cl)[C@H]4c3cc(Cl)ccc3O)C2=O)cc1
InChIInChI=1S/C29H24BrCl3N2O5/c1-2-14-3-6-16(7-4-14)35-24(37)18-9-8-17-20(22(18)25(35)38)12-28(32)26(39)34(13-30)27(40)29(28,33)23(17)19-11-15(31)5-10-21(19)36/h3-8,10-11,18,20,22-23,36H,2,9,12-13H2,1H3/t18-,20+,22-,23+,28+,29-/m0/s1
InChIKeyQRVLBBHBQQIJJV-ADFHQALQSA-N
MW666.78 g/mol
LogP5.52
Rot. Bonds4

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6643096) has the molecular formula C29H24BrCl3N2O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6643096
Molecular FormulaC29H24BrCl3N2O5
Molecular Weight666.78 g/mol
Exact Mass663.99
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]3(Cl)[C@H]4c3cc(Cl)ccc3O)C2=O)cc1
InChIInChI=1S/C29H24BrCl3N2O5/c1-2-14-3-6-16(7-4-14)35-24(37)18-9-8-17-20(22(18)25(35)38)12-28(32)26(39)34(13-30)27(40)29(28,33)23(17)19-11-15(31)5-10-21(19)36/h3-8,10-11,18,20,22-23,36H,2,9,12-13H2,1H3/t18-,20+,22-,23+,28+,29-/m0/s1
InChIKeyQRVLBBHBQQIJJV-ADFHQALQSA-N
XLogP5.52
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.52
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 (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4123183
8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3675248
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642640
8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3496612
8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4174628
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642190
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5093512
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647200
8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4612478
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3624846
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676493
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646598

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6643096) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]3(Cl)[C@H]4c3cc(Cl)ccc3O)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is QRVLBBHBQQIJJV-ADFHQALQSA-N. The full InChI is InChI=1S/C29H24BrCl3N2O5/c1-2-14-3-6-16(7-4-14)35-24(37)18-9-8-17-20(22(18)25(35)38)12-28(32)26(39)34(13-30)27(40)29(28,33)23(17)19-11-15(31)5-10-21(19)36/h3-8,10-11,18,20,22-23,36H,2,9,12-13H2,1H3/t18-,20+,22-,23+,28+,29-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 666.78 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6643096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).