6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H24BrClF3N3O6 — CID 4648843

IUPAC6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O
InChIInChI=1S/C31H24BrClF3N3O6/c1-12-8-20(40)17-11-16-14(23(25(17)26(12)41)18-9-13(32)10-21(45-3)27(18)42)4-5-15-24(16)30(44)39(29(15)43)38(2)28-19(33)6-7-22(37-28)31(34,35)36/h4,6-10,15-16,23-24,42H,5,11H2,1-3H3
InChIKeyYVOMQTGZFMHFMH-UHFFFAOYSA-N
MW706.90 g/mol
LogP5.71
Rot. Bonds4

About 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4648843) has the molecular formula C31H24BrClF3N3O6 and a molecular weight of 706.90 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4648843
Molecular FormulaC31H24BrClF3N3O6
Molecular Weight706.90 g/mol
Exact Mass705.05
IUPAC Name6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O
InChIInChI=1S/C31H24BrClF3N3O6/c1-12-8-20(40)17-11-16-14(23(25(17)26(12)41)18-9-13(32)10-21(45-3)27(18)42)4-5-15-24(16)30(44)39(29(15)43)38(2)28-19(33)6-7-22(37-28)31(34,35)36/h4,6-10,15-16,23-24,42H,5,11H2,1-3H3
InChIKeyYVOMQTGZFMHFMH-UHFFFAOYSA-N
XLogP5.71
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-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,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665462
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665158
(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665576
(3aS,6S,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666070
(3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662802
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666260
2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4525592
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666146
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664740
9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3298635
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663790
(3aS,6R,11aS,11bR)-9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662232

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4648843) is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O.
What is the InChIKey of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is YVOMQTGZFMHFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrClF3N3O6/c1-12-8-20(40)17-11-16-14(23(25(17)26(12)41)18-9-13(32)10-21(45-3)27(18)42)4-5-15-24(16)30(44)39(29(15)43)38(2)28-19(33)6-7-22(37-28)31(34,35)36/h4,6-10,15-16,23-24,42H,5,11H2,1-3H3.
What are the key properties of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 706.90 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4648843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).