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

C38H44N2O5 — CID 135707603

IUPAC(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C1=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/C38H44N2O5/c1-23(2)29-21-30-36(38(45)40(37(30)44)26-10-4-3-5-11-26)31(22-41)35(29)34(43)18-16-25(32-14-8-9-19-39-32)20-24-15-17-33(42)28-13-7-6-12-27(24)28/h6-9,12-15,17,19-20,23,26,30-31,34,36,41-43H,3-5,10-11,16,18,21-22H2,1-2H3/b25-20-/t30-,31+,34-,36-/m1/s1
InChIKeyYDZXYUIVQVKGGR-DLUCLMQTSA-N
MW608.78 g/mol
LogP6.52
Rot. Bonds9

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

(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135707603) has the molecular formula C38H44N2O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135707603
Molecular FormulaC38H44N2O5
Molecular Weight608.78 g/mol
Exact Mass608.33
IUPAC Name(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C1=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/C38H44N2O5/c1-23(2)29-21-30-36(38(45)40(37(30)44)26-10-4-3-5-11-26)31(22-41)35(29)34(43)18-16-25(32-14-8-9-19-39-32)20-24-15-17-33(42)28-13-7-6-12-27(24)28/h6-9,12-15,17,19-20,23,26,30-31,34,36,41-43H,3-5,10-11,16,18,21-22H2,1-2H3/b25-20-/t30-,31+,34-,36-/m1/s1
InChIKeyYDZXYUIVQVKGGR-DLUCLMQTSA-N
XLogP6.52
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 56.52
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-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-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-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135707603) is (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)C1=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-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YDZXYUIVQVKGGR-DLUCLMQTSA-N. The full InChI is InChI=1S/C38H44N2O5/c1-23(2)29-21-30-36(38(45)40(37(30)44)26-10-4-3-5-11-26)31(22-41)35(29)34(43)18-16-25(32-14-8-9-19-39-32)20-24-15-17-33(42)28-13-7-6-12-27(24)28/h6-9,12-15,17,19-20,23,26,30-31,34,36,41-43H,3-5,10-11,16,18,21-22H2,1-2H3/b25-20-/t30-,31+,34-,36-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 608.78 g/mol, XLogP of 6.52, 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-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135707603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).