6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H24Cl3F3N4O5 — CID 3504799

IUPAC6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O
InChIInChI=1S/C29H24Cl3F3N4O5/c1-12-10-13(4-8-18(12)40)21-14-5-6-15-20(16(14)11-27(31)25(43)37(2)26(44)28(21,27)32)24(42)39(23(15)41)38(3)22-17(30)7-9-19(36-22)29(33,34)35/h4-5,7-10,15-16,20-21,40H,6,11H2,1-3H3
InChIKeyMDNQQVMHQZUUCE-UHFFFAOYSA-N
MW671.89 g/mol
LogP4.81
Rot. Bonds3

About 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3504799) has the molecular formula C29H24Cl3F3N4O5 and a molecular weight of 671.89 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3504799
Molecular FormulaC29H24Cl3F3N4O5
Molecular Weight671.89 g/mol
Exact Mass670.08
IUPAC Name6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O
InChIInChI=1S/C29H24Cl3F3N4O5/c1-12-10-13(4-8-18(12)40)21-14-5-6-15-20(16(14)11-27(31)25(43)37(2)26(44)28(21,27)32)24(42)39(23(15)41)38(3)22-17(30)7-9-19(36-22)29(33,34)35/h4-5,7-10,15-16,20-21,40H,6,11H2,1-3H3
InChIKeyMDNQQVMHQZUUCE-UHFFFAOYSA-N
XLogP4.81
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.89
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-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)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645208
6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4192371
6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3305186
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646462
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644486
8-(bromomethyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3529630
6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5159825
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646120
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
(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
methyl 6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 3434489
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4671903

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3504799) is 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O.
What is the InChIKey of 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is MDNQQVMHQZUUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3F3N4O5/c1-12-10-13(4-8-18(12)40)21-14-5-6-15-20(16(14)11-27(31)25(43)37(2)26(44)28(21,27)32)24(42)39(23(15)41)38(3)22-17(30)7-9-19(36-22)29(33,34)35/h4-5,7-10,15-16,20-21,40H,6,11H2,1-3H3.
What are the key properties of 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 671.89 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3504799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).