(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C26H29Cl2N3O2 — CID 123901490

IUPAC(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCC[C@@]12CC[C@@H](c3ccc(C4NN=C(C)O4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C26H29Cl2N3O2/c1-4-26-12-11-20(19-10-7-17(13-21(19)28)24-31-30-15(3)33-24)22(16-5-8-18(27)9-6-16)23(26)14(2)29-25(26)32/h5-10,13-14,20,22-24,31H,4,11-12H2,1-3H3,(H,29,32)/t14-,20+,22+,23+,24?,26-/m1/s1
InChIKeyNKODWGFACOFOFZ-IQXMVJIFSA-N
MW486.44 g/mol
LogP6.14
Rot. Bonds4

About (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 123901490) has the molecular formula C26H29Cl2N3O2 and a molecular weight of 486.44 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID123901490
Molecular FormulaC26H29Cl2N3O2
Molecular Weight486.44 g/mol
Exact Mass485.16
IUPAC Name(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCC[C@@]12CC[C@@H](c3ccc(C4NN=C(C)O4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C26H29Cl2N3O2/c1-4-26-12-11-20(19-10-7-17(13-21(19)28)24-31-30-15(3)33-24)22(16-5-8-18(27)9-6-16)23(26)14(2)29-25(26)32/h5-10,13-14,20,22-24,31H,4,11-12H2,1-3H3,(H,29,32)/t14-,20+,22+,23+,24?,26-/m1/s1
InChIKeyNKODWGFACOFOFZ-IQXMVJIFSA-N
XLogP6.14
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 123901490) is (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is CC[C@@]12CC[C@@H](c3ccc(C4NN=C(C)O4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O.
What is the InChIKey of (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is NKODWGFACOFOFZ-IQXMVJIFSA-N. The full InChI is InChI=1S/C26H29Cl2N3O2/c1-4-26-12-11-20(19-10-7-17(13-21(19)28)24-31-30-15(3)33-24)22(16-5-8-18(27)9-6-16)23(26)14(2)29-25(26)32/h5-10,13-14,20,22-24,31H,4,11-12H2,1-3H3,(H,29,32)/t14-,20+,22+,23+,24?,26-/m1/s1.
What are the key properties of (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 486.44 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 123901490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).