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

C39H44IN3O6 — CID 135760103

IUPAC(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc(/C=C(/CC[C@@H](O)C2=C(C)C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@H]3[C@H]2CO)c2ccccn2)cc(I)c1O
InChIInChI=1S/C39H44IN3O6/c1-24-18-29-36(39(48)43(38(29)47)28-13-16-42(17-14-28)22-25-8-4-3-5-9-25)30(23-44)35(24)33(45)12-11-27(32-10-6-7-15-41-32)19-26-20-31(40)37(46)34(21-26)49-2/h3-10,15,19-21,28-30,33,36,44-46H,11-14,16-18,22-23H2,1-2H3/b27-19-/t29-,30+,33-,36-/m1/s1
InChIKeyJLWHNAZGLPNONU-QIXJMFCTSA-N
MW777.70 g/mol
LogP5.68
Rot. Bonds11

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

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135760103) has the molecular formula C39H44IN3O6 and a molecular weight of 777.70 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135760103
Molecular FormulaC39H44IN3O6
Molecular Weight777.70 g/mol
Exact Mass777.23
IUPAC Name(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc(/C=C(/CC[C@@H](O)C2=C(C)C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@H]3[C@H]2CO)c2ccccn2)cc(I)c1O
InChIInChI=1S/C39H44IN3O6/c1-24-18-29-36(39(48)43(38(29)47)28-13-16-42(17-14-28)22-25-8-4-3-5-9-25)30(23-44)35(24)33(45)12-11-27(32-10-6-7-15-41-32)19-26-20-31(40)37(46)34(21-26)49-2/h3-10,15,19-21,28-30,33,36,44-46H,11-14,16-18,22-23H2,1-2H3/b27-19-/t29-,30+,33-,36-/m1/s1
InChIKeyJLWHNAZGLPNONU-QIXJMFCTSA-N
XLogP5.68
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.70
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-hydroxy-3-iodo-5-methoxyphenyl)-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-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135760103) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cc(/C=C(/CC[C@@H](O)C2=C(C)C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@H]3[C@H]2CO)c2ccccn2)cc(I)c1O.
What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JLWHNAZGLPNONU-QIXJMFCTSA-N. The full InChI is InChI=1S/C39H44IN3O6/c1-24-18-29-36(39(48)43(38(29)47)28-13-16-42(17-14-28)22-25-8-4-3-5-9-25)30(23-44)35(24)33(45)12-11-27(32-10-6-7-15-41-32)19-26-20-31(40)37(46)34(21-26)49-2/h3-10,15,19-21,28-30,33,36,44-46H,11-14,16-18,22-23H2,1-2H3/b27-19-/t29-,30+,33-,36-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 777.70 g/mol, XLogP of 5.68, 11 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-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135760103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).