(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C38H37N3O5 — CID 135754816

IUPAC(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C38H37N3O5/c1-24-21-30-36(38(46)41(37(30)45)29-17-15-28(16-18-29)40-27-10-3-2-4-11-27)31(23-42)35(24)34(44)19-14-25(32-12-7-8-20-39-32)22-26-9-5-6-13-33(26)43/h2-13,15-18,20,22,30-31,34,36,40,42-44H,14,19,21,23H2,1H3/b25-22-/t30-,31+,34-,36-/m1/s1
InChIKeyNDYASKFJLTUFHN-PIJJLEKTSA-N
MW615.73 g/mol
LogP6.35
Rot. Bonds10

About (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135754816) has the molecular formula C38H37N3O5 and a molecular weight of 615.73 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135754816
Molecular FormulaC38H37N3O5
Molecular Weight615.73 g/mol
Exact Mass615.27
IUPAC Name(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C38H37N3O5/c1-24-21-30-36(38(46)41(37(30)45)29-17-15-28(16-18-29)40-27-10-3-2-4-11-27)31(23-42)35(24)34(44)19-14-25(32-12-7-8-20-39-32)22-26-9-5-6-13-33(26)43/h2-13,15-18,20,22,30-31,34,36,40,42-44H,14,19,21,23H2,1H3/b25-22-/t30-,31+,34-,36-/m1/s1
InChIKeyNDYASKFJLTUFHN-PIJJLEKTSA-N
XLogP6.35
TPSA122.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135754816) is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NDYASKFJLTUFHN-PIJJLEKTSA-N. The full InChI is InChI=1S/C38H37N3O5/c1-24-21-30-36(38(46)41(37(30)45)29-17-15-28(16-18-29)40-27-10-3-2-4-11-27)31(23-42)35(24)34(44)19-14-25(32-12-7-8-20-39-32)22-26-9-5-6-13-33(26)43/h2-13,15-18,20,22,30-31,34,36,40,42-44H,14,19,21,23H2,1H3/b25-22-/t30-,31+,34-,36-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 615.73 g/mol, XLogP of 6.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135754816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).