2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C42H33ClF3N3O6 — CID 4058311

IUPAC2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cccc(O)c1C1C2=CCC3C(=O)N(N(C)c4nc(C(F)(F)F)ccc4Cl)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1
InChIInChI=1S/C42H33ClF3N3O6/c1-48(38-29(43)18-19-32(47-38)42(44,45)46)49-39(53)25-17-16-24-27(34(25)40(49)54)20-28-37(52)26(22-10-5-3-6-11-22)21-33(51)41(28,23-12-7-4-8-13-23)36(24)35-30(50)14-9-15-31(35)55-2/h3-16,18-19,21,25,27-28,34,36,50H,17,20H2,1-2H3
InChIKeyVZGNWAUIKHKTLO-UHFFFAOYSA-N
MW768.19 g/mol
LogP7.34
Rot. Bonds6

About 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4058311) has the molecular formula C42H33ClF3N3O6 and a molecular weight of 768.19 g/mol. Its IUPAC name is 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4058311
Molecular FormulaC42H33ClF3N3O6
Molecular Weight768.19 g/mol
Exact Mass767.20
IUPAC Name2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cccc(O)c1C1C2=CCC3C(=O)N(N(C)c4nc(C(F)(F)F)ccc4Cl)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1
InChIInChI=1S/C42H33ClF3N3O6/c1-48(38-29(43)18-19-32(47-38)42(44,45)46)49-39(53)25-17-16-24-27(34(25)40(49)54)20-28-37(52)26(22-10-5-3-6-11-22)21-33(51)41(28,23-12-7-4-8-13-23)36(24)35-30(50)14-9-15-31(35)55-2/h3-16,18-19,21,25,27-28,34,36,50H,17,20H2,1-2H3
InChIKeyVZGNWAUIKHKTLO-UHFFFAOYSA-N
XLogP7.34
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.19
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661244
(3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661358
2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5081445
(3aS,6R,6aS,10aR,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-fluoro-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660332
8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3577737
8-(bromomethyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3640211
8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-2-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3551923
8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5107622
2-(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3686120
2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-2-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4217256
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethenylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660805
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660825

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4058311) is 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(N(C)c4nc(C(F)(F)F)ccc4Cl)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1.
What is the InChIKey of 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is VZGNWAUIKHKTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33ClF3N3O6/c1-48(38-29(43)18-19-32(47-38)42(44,45)46)49-39(53)25-17-16-24-27(34(25)40(49)54)20-28-37(52)26(22-10-5-3-6-11-22)21-33(51)41(28,23-12-7-4-8-13-23)36(24)35-30(50)14-9-15-31(35)55-2/h3-16,18-19,21,25,27-28,34,36,50H,17,20H2,1-2H3.
What are the key properties of 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 768.19 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4058311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).