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

C48H49N3O6 — CID 135744939

IUPAC(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C48H49N3O6/c52-30-41-45(44(54)21-19-34(42-17-9-10-24-49-42)27-33-18-20-43(53)39-16-8-7-15-38(33)39)35(31-57-37-13-5-2-6-14-37)28-40-46(41)48(56)51(47(40)55)36-22-25-50(26-23-36)29-32-11-3-1-4-12-32/h1-18,20,24,27,36,40-41,44,46,52-54H,19,21-23,25-26,28-31H2/b34-27-/t40-,41+,44-,46-/m1/s1
InChIKeyKSDQSAMZYYGVGH-TZJCWWODSA-N
MW763.94 g/mol
LogP7.28
Rot. Bonds13

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

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135744939) has the molecular formula C48H49N3O6 and a molecular weight of 763.94 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135744939
Molecular FormulaC48H49N3O6
Molecular Weight763.94 g/mol
Exact Mass763.36
IUPAC Name(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C48H49N3O6/c52-30-41-45(44(54)21-19-34(42-17-9-10-24-49-42)27-33-18-20-43(53)39-16-8-7-15-38(33)39)35(31-57-37-13-5-2-6-14-37)28-40-46(41)48(56)51(47(40)55)36-22-25-50(26-23-36)29-32-11-3-1-4-12-32/h1-18,20,24,27,36,40-41,44,46,52-54H,19,21-23,25-26,28-31H2/b34-27-/t40-,41+,44-,46-/m1/s1
InChIKeyKSDQSAMZYYGVGH-TZJCWWODSA-N
XLogP7.28
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-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-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135744939) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C(=O)N1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KSDQSAMZYYGVGH-TZJCWWODSA-N. The full InChI is InChI=1S/C48H49N3O6/c52-30-41-45(44(54)21-19-34(42-17-9-10-24-49-42)27-33-18-20-43(53)39-16-8-7-15-38(33)39)35(31-57-37-13-5-2-6-14-37)28-40-46(41)48(56)51(47(40)55)36-22-25-50(26-23-36)29-32-11-3-1-4-12-32/h1-18,20,24,27,36,40-41,44,46,52-54H,19,21-23,25-26,28-31H2/b34-27-/t40-,41+,44-,46-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 763.94 g/mol, XLogP of 7.28, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135744939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).