(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C35H46N2O6 — CID 23946293

IUPAC(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)CC)[C@H](CO)[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H46N2O6/c1-3-23(18-27-11-12-28(21-38)43-27)10-13-31(40)32-25(4-2)19-29-33(30(32)22-39)35(42)37(34(29)41)26-14-16-36(17-15-26)20-24-8-6-5-7-9-24/h5-9,11-12,18,26,29-31,33,38-40H,3-4,10,13-17,19-22H2,1-2H3/b23-18+/t29-,30+,31-,33-/m1/s1
InChIKeyFUURHYXOZHGOBW-MJMQUTEJSA-N
MW590.76 g/mol
LogP4.69
Rot. Bonds12

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23946293) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23946293
Molecular FormulaC35H46N2O6
Molecular Weight590.76 g/mol
Exact Mass590.34
IUPAC Name(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)CC)[C@H](CO)[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H46N2O6/c1-3-23(18-27-11-12-28(21-38)43-27)10-13-31(40)32-25(4-2)19-29-33(30(32)22-39)35(42)37(34(29)41)26-14-16-36(17-15-26)20-24-8-6-5-7-9-24/h5-9,11-12,18,26,29-31,33,38-40H,3-4,10,13-17,19-22H2,1-2H3/b23-18+/t29-,30+,31-,33-/m1/s1
InChIKeyFUURHYXOZHGOBW-MJMQUTEJSA-N
XLogP4.69
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.76
LogP ≤ 54.69
H-Bond Donors ≤ 53
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-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23776293
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747095
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918501
(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834148
(3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918331
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890406
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918301
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805448
(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946282
6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23974319
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135779590
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23834164

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23946293) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)CC)[C@H](CO)[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FUURHYXOZHGOBW-MJMQUTEJSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-3-23(18-27-11-12-28(21-38)43-27)10-13-31(40)32-25(4-2)19-29-33(30(32)22-39)35(42)37(34(29)41)26-14-16-36(17-15-26)20-24-8-6-5-7-9-24/h5-9,11-12,18,26,29-31,33,38-40H,3-4,10,13-17,19-22H2,1-2H3/b23-18+/t29-,30+,31-,33-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 590.76 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23946293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).