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

C27H27Cl2N3O — CID 143512335

IUPAC(3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESC=C[C@@]12CC[C@@H](c3ccc(-c4cnn(C)c4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C27H27Cl2N3O/c1-4-27-12-11-22(21-10-7-18(13-23(21)29)19-14-30-32(3)15-19)24(17-5-8-20(28)9-6-17)25(27)16(2)31-26(27)33/h4-10,13-16,22,24-25H,1,11-12H2,2-3H3,(H,31,33)/t16-,22+,24+,25+,27-/m1/s1
InChIKeyZHQWUZKTOHAECB-JSESFQMZSA-N
MW480.44 g/mol
LogP6.36
Rot. Bonds4

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

(3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 143512335) has the molecular formula C27H27Cl2N3O and a molecular weight of 480.44 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID143512335
Molecular FormulaC27H27Cl2N3O
Molecular Weight480.44 g/mol
Exact Mass479.15
IUPAC Name(3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESC=C[C@@]12CC[C@@H](c3ccc(-c4cnn(C)c4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C27H27Cl2N3O/c1-4-27-12-11-22(21-10-7-18(13-23(21)29)19-14-30-32(3)15-19)24(17-5-8-20(28)9-6-17)25(27)16(2)31-26(27)33/h4-10,13-16,22,24-25H,1,11-12H2,2-3H3,(H,31,33)/t16-,22+,24+,25+,27-/m1/s1
InChIKeyZHQWUZKTOHAECB-JSESFQMZSA-N
XLogP6.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-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,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 143512335) is (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is C=C[C@@]12CC[C@@H](c3ccc(-c4cnn(C)c4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O.
What is the InChIKey of (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is ZHQWUZKTOHAECB-JSESFQMZSA-N. The full InChI is InChI=1S/C27H27Cl2N3O/c1-4-27-12-11-22(21-10-7-18(13-23(21)29)19-14-30-32(3)15-19)24(17-5-8-20(28)9-6-17)25(27)16(2)31-26(27)33/h4-10,13-16,22,24-25H,1,11-12H2,2-3H3,(H,31,33)/t16-,22+,24+,25+,27-/m1/s1.
What are the key properties of (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
(3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 480.44 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 143512335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).