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

C29H34N2O5 — CID 135779567

IUPAC(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-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)cc3)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C29H34N2O5/c1-3-14-31-28(35)22-15-18(2)26(23(17-32)27(22)29(31)36)25(34)12-9-20(24-6-4-5-13-30-24)16-19-7-10-21(33)11-8-19/h4-8,10-11,13,16,22-23,25,27,32-34H,3,9,12,14-15,17H2,1-2H3/b20-16-/t22-,23+,25-,27-/m1/s1
InChIKeyBYFUCVCKIBIMAF-MXSXZAGESA-N
MW490.60 g/mol
LogP3.81
Rot. Bonds9

About (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-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-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135779567) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-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-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135779567
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-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)cc3)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C29H34N2O5/c1-3-14-31-28(35)22-15-18(2)26(23(17-32)27(22)29(31)36)25(34)12-9-20(24-6-4-5-13-30-24)16-19-7-10-21(33)11-8-19/h4-8,10-11,13,16,22-23,25,27,32-34H,3,9,12,14-15,17H2,1-2H3/b20-16-/t22-,23+,25-,27-/m1/s1
InChIKeyBYFUCVCKIBIMAF-MXSXZAGESA-N
XLogP3.81
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.81
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'}

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Related Compounds

(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754836
(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
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890256
methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 135832187
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918307
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135779570
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135671013
(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
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135846825
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862547
6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23974245
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890335

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-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-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135779567) is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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)cc3)c3ccccn3)[C@@H]2CO)C1=O.
What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BYFUCVCKIBIMAF-MXSXZAGESA-N. The full InChI is InChI=1S/C29H34N2O5/c1-3-14-31-28(35)22-15-18(2)26(23(17-32)27(22)29(31)36)25(34)12-9-20(24-6-4-5-13-30-24)16-19-7-10-21(33)11-8-19/h4-8,10-11,13,16,22-23,25,27,32-34H,3,9,12,14-15,17H2,1-2H3/b20-16-/t22-,23+,25-,27-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 490.60 g/mol, XLogP of 3.81, 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-hydroxyphenyl)-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 135779567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).