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

C33H39BrN2O5 — CID 135799124

IUPAC(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2cc(Br)ccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H39BrN2O5/c1-2-20-18-25-31(33(41)36(32(25)40)24-8-4-3-5-9-24)26(19-37)30(20)29(39)13-11-21(27-10-6-7-15-35-27)16-22-17-23(34)12-14-28(22)38/h6-7,10,12,14-17,24-26,29,31,37-39H,2-5,8-9,11,13,18-19H2,1H3/b21-16-/t25-,26+,29-,31-/m1/s1
InChIKeyKKBHGNVWHCRJQP-AIHXPUMQSA-N
MW623.59 g/mol
LogP5.88
Rot. Bonds9

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

(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135799124) has the molecular formula C33H39BrN2O5 and a molecular weight of 623.59 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135799124
Molecular FormulaC33H39BrN2O5
Molecular Weight623.59 g/mol
Exact Mass622.20
IUPAC Name(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2cc(Br)ccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C33H39BrN2O5/c1-2-20-18-25-31(33(41)36(32(25)40)24-8-4-3-5-9-24)26(19-37)30(20)29(39)13-11-21(27-10-6-7-15-35-27)16-22-17-23(34)12-14-28(22)38/h6-7,10,12,14-17,24-26,29,31,37-39H,2-5,8-9,11,13,18-19H2,1H3/b21-16-/t25-,26+,29-,31-/m1/s1
InChIKeyKKBHGNVWHCRJQP-AIHXPUMQSA-N
XLogP5.88
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 55.88
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)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-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)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135799124) is (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC1=C([C@H](O)CC/C(=C/c2cc(Br)ccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KKBHGNVWHCRJQP-AIHXPUMQSA-N. The full InChI is InChI=1S/C33H39BrN2O5/c1-2-20-18-25-31(33(41)36(32(25)40)24-8-4-3-5-9-24)26(19-37)30(20)29(39)13-11-21(27-10-6-7-15-35-27)16-22-17-23(34)12-14-28(22)38/h6-7,10,12,14-17,24-26,29,31,37-39H,2-5,8-9,11,13,18-19H2,1H3/b21-16-/t25-,26+,29-,31-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 623.59 g/mol, XLogP of 5.88, 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)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-2-cyclohexyl-6-ethyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135799124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).