(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C38H35BClN3O5 — CID 135757588

IUPAC(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C38H35BClN3O5/c1-23-19-30-36(38(46)43(37(30)45)28-14-12-27(13-15-28)42-26-7-3-2-4-8-26)31-22-39(47)48-34(35(23)31)17-11-25(33-9-5-6-18-41-33)20-24-10-16-29(44)21-32(24)40/h2-10,12-16,18,20-21,30-31,34,36,42,44,47H,11,17,19,22H2,1H3/b25-20-/t30-,31+,34-,36-/m1/s1
InChIKeyBDPQAUHMRVNQJW-DLUCLMQTSA-N
MW659.98 g/mol
LogP7.53
Rot. Bonds8

About (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135757588) has the molecular formula C38H35BClN3O5 and a molecular weight of 659.98 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID135757588
Molecular FormulaC38H35BClN3O5
Molecular Weight659.98 g/mol
Exact Mass659.24
IUPAC Name(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C38H35BClN3O5/c1-23-19-30-36(38(46)43(37(30)45)28-14-12-27(13-15-28)42-26-7-3-2-4-8-26)31-22-39(47)48-34(35(23)31)17-11-25(33-9-5-6-18-41-33)20-24-10-16-29(44)21-32(24)40/h2-10,12-16,18,20-21,30-31,34,36,42,44,47H,11,17,19,22H2,1H3/b25-20-/t30-,31+,34-,36-/m1/s1
InChIKeyBDPQAUHMRVNQJW-DLUCLMQTSA-N
XLogP7.53
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.98
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805143
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135779560
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135670960
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746879
(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135775520
[3-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 135760042
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918110
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135757595
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-cyclohexyl-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135670978
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135832148
(4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805002
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135832176

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135757588) is (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is BDPQAUHMRVNQJW-DLUCLMQTSA-N. The full InChI is InChI=1S/C38H35BClN3O5/c1-23-19-30-36(38(46)43(37(30)45)28-14-12-27(13-15-28)42-26-7-3-2-4-8-26)31-22-39(47)48-34(35(23)31)17-11-25(33-9-5-6-18-41-33)20-24-10-16-29(44)21-32(24)40/h2-10,12-16,18,20-21,30-31,34,36,42,44,47H,11,17,19,22H2,1H3/b25-20-/t30-,31+,34-,36-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 659.98 g/mol, XLogP of 7.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135757588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).