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

C26H21BrCl2N2O5 — CID 6647650

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc3ccccc3c2O)C1=O
InChIInChI=1S/C26H21BrCl2N2O5/c1-30-21(33)15-9-8-14-17(18(15)22(30)34)10-25(28)23(35)31(11-27)24(36)26(25,29)19(14)16-7-6-12-4-2-3-5-13(12)20(16)32/h2-8,15,17-19,32H,9-11H2,1H3/t15-,17+,18-,19+,25+,26-/m0/s1
InChIKeyAUYNHNUIZDLUKM-AJSCTIMCSA-N
MW592.27 g/mol
LogP3.89
Rot. Bonds2

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-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-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6647650) has the molecular formula C26H21BrCl2N2O5 and a molecular weight of 592.27 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-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-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6647650
Molecular FormulaC26H21BrCl2N2O5
Molecular Weight592.27 g/mol
Exact Mass590.00
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc3ccccc3c2O)C1=O
InChIInChI=1S/C26H21BrCl2N2O5/c1-30-21(33)15-9-8-14-17(18(15)22(30)34)10-25(28)23(35)31(11-27)24(36)26(25,29)19(14)16-7-6-12-4-2-3-5-13(12)20(16)32/h2-8,15,17-19,32H,9-11H2,1H3/t15-,17+,18-,19+,25+,26-/m0/s1
InChIKeyAUYNHNUIZDLUKM-AJSCTIMCSA-N
XLogP3.89
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.27
LogP ≤ 53.89
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-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647653
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642178
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647676
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647664
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647678
8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4153626
3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4575381
6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4580949
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643698
2-benzyl-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3345912
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6647528
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642484

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-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-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6647650) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-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-(1-hydroxynaphthalen-2-yl)-2-methyl-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-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc3ccccc3c2O)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is AUYNHNUIZDLUKM-AJSCTIMCSA-N. The full InChI is InChI=1S/C26H21BrCl2N2O5/c1-30-21(33)15-9-8-14-17(18(15)22(30)34)10-25(28)23(35)31(11-27)24(36)26(25,29)19(14)16-7-6-12-4-2-3-5-13(12)20(16)32/h2-8,15,17-19,32H,9-11H2,1H3/t15-,17+,18-,19+,25+,26-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-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-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 592.27 g/mol, XLogP of 3.89, 2 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-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6647650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).