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

C37H42N2O5 — CID 135757656

IUPAC(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C37H42N2O5/c1-2-23-21-29-35(37(44)39(36(29)43)26-10-4-3-5-11-26)30(22-40)34(23)33(42)18-16-25(31-14-8-9-19-38-31)20-24-15-17-32(41)28-13-7-6-12-27(24)28/h6-9,12-15,17,19-20,26,29-30,33,35,40-42H,2-5,10-11,16,18,21-22H2,1H3/b25-20-/t29-,30+,33-,35-/m1/s1
InChIKeyZJJAZNHOIYBBQK-KFCKSFAESA-N
MW594.75 g/mol
LogP6.27
Rot. Bonds9

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

(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135757656) has the molecular formula C37H42N2O5 and a molecular weight of 594.75 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135757656
Molecular FormulaC37H42N2O5
Molecular Weight594.75 g/mol
Exact Mass594.31
IUPAC Name(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C37H42N2O5/c1-2-23-21-29-35(37(44)39(36(29)43)26-10-4-3-5-11-26)30(22-40)34(23)33(42)18-16-25(31-14-8-9-19-38-31)20-24-15-17-32(41)28-13-7-6-12-27(24)28/h6-9,12-15,17,19-20,26,29-30,33,35,40-42H,2-5,10-11,16,18,21-22H2,1H3/b25-20-/t29-,30+,33-,35-/m1/s1
InChIKeyZJJAZNHOIYBBQK-KFCKSFAESA-N
XLogP6.27
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 56.27
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)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-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-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135757656) is (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC1=C([C@H](O)CC/C(=C/c2ccc(O)c3ccccc23)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZJJAZNHOIYBBQK-KFCKSFAESA-N. The full InChI is InChI=1S/C37H42N2O5/c1-2-23-21-29-35(37(44)39(36(29)43)26-10-4-3-5-11-26)30(22-40)34(23)33(42)18-16-25(31-14-8-9-19-38-31)20-24-15-17-32(41)28-13-7-6-12-27(24)28/h6-9,12-15,17,19-20,26,29-30,33,35,40-42H,2-5,10-11,16,18,21-22H2,1H3/b25-20-/t29-,30+,33-,35-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 594.75 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135757656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).