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

C33H36N2O5 — CID 135598491

IUPAC(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(C)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C33H36N2O5/c1-3-16-35-32(39)25-17-20(2)30(26(19-36)31(25)33(35)40)29(38)14-12-22(27-10-6-7-15-34-27)18-21-11-13-28(37)24-9-5-4-8-23(21)24/h4-11,13,15,18,25-26,29,31,36-38H,3,12,14,16-17,19H2,1-2H3/b22-18-/t25-,26+,29-,31-/m1/s1
InChIKeyZNFHMYRMHFJNEH-AFBJFRHFSA-N
MW540.66 g/mol
LogP4.96
Rot. Bonds9

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

(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135598491) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135598491
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Name(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(C)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C33H36N2O5/c1-3-16-35-32(39)25-17-20(2)30(26(19-36)31(25)33(35)40)29(38)14-12-22(27-10-6-7-15-34-27)18-21-11-13-28(37)24-9-5-4-8-23(21)24/h4-11,13,15,18,25-26,29,31,36-38H,3,12,14,16-17,19H2,1-2H3/b22-18-/t25-,26+,29-,31-/m1/s1
InChIKeyZNFHMYRMHFJNEH-AFBJFRHFSA-N
XLogP4.96
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135598491) is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(C)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C1=O.
What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZNFHMYRMHFJNEH-AFBJFRHFSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-3-16-35-32(39)25-17-20(2)30(26(19-36)31(25)33(35)40)29(38)14-12-22(27-10-6-7-15-34-27)18-21-11-13-28(37)24-9-5-4-8-23(21)24/h4-11,13,15,18,25-26,29,31,36-38H,3,12,14,16-17,19H2,1-2H3/b22-18-/t25-,26+,29-,31-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 540.66 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135598491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).