(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

C31H25ClF3N3O6 — CID 6665462

IUPAC(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
SMILESCOc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)cc1O
InChIInChI=1S/C31H25ClF3N3O6/c1-13-10-20(39)18-12-17-15(24(26(18)27(13)41)14-4-8-22(44-3)21(40)11-14)5-6-16-25(17)30(43)38(29(16)42)37(2)28-19(32)7-9-23(36-28)31(33,34)35/h4-5,7-11,16-17,24-25,40H,6,12H2,1-3H3/t16-,17+,24-,25-/m0/s1
InChIKeyNKYPDKDIZZJDBF-MZXZQTHYSA-N
MW628.00 g/mol
LogP4.95
Rot. Bonds4

About (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

(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 (PubChem CID 6665462) has the molecular formula C31H25ClF3N3O6 and a molecular weight of 628.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6665462
Molecular FormulaC31H25ClF3N3O6
Molecular Weight628.00 g/mol
Exact Mass627.14
IUPAC Name(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
SMILESCOc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)cc1O
InChIInChI=1S/C31H25ClF3N3O6/c1-13-10-20(39)18-12-17-15(24(26(18)27(13)41)14-4-8-22(44-3)21(40)11-14)5-6-16-25(17)30(43)38(29(16)42)37(2)28-19(32)7-9-23(36-28)31(33,34)35/h4-5,7-11,16-17,24-25,40H,6,12H2,1-3H3/t16-,17+,24-,25-/m0/s1
InChIKeyNKYPDKDIZZJDBF-MZXZQTHYSA-N
XLogP4.95
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.00
LogP ≤ 54.95
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 (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 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-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665158
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
(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
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-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666260
(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
(3aS,6S,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664588
9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3479024
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)cc1O.
What is the InChIKey of (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?
The InChIKey is NKYPDKDIZZJDBF-MZXZQTHYSA-N. The full InChI is InChI=1S/C31H25ClF3N3O6/c1-13-10-20(39)18-12-17-15(24(26(18)27(13)41)14-4-8-22(44-3)21(40)11-14)5-6-16-25(17)30(43)38(29(16)42)37(2)28-19(32)7-9-23(36-28)31(33,34)35/h4-5,7-11,16-17,24-25,40H,6,12H2,1-3H3/t16-,17+,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.00 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6665462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).