2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide

C39H39N5O3 — CID 155773008

IUPAC2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide
SMILESO=C(COc1ccc(-c2nc3ccc(N4Cc5cc(N6CCCCC6)ccc5C4=O)cc3[nH]2)cc1)NC/C=C/CCc1ccccc1
InChIInChI=1S/C39H39N5O3/c45-37(40-21-7-2-6-12-28-10-4-1-5-11-28)27-47-33-17-13-29(14-18-33)38-41-35-20-16-32(25-36(35)42-38)44-26-30-24-31(15-19-34(30)39(44)46)43-22-8-3-9-23-43/h1-2,4-5,7,10-11,13-20,24-25H,3,6,8-9,12,21-23,26-27H2,(H,40,45)(H,41,42)/b7-2+
InChIKeyUGUBGDQJTXAPRF-FARCUNLSSA-N
MW625.77 g/mol
LogP7.06
Rot. Bonds11

About 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide

2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide (PubChem CID 155773008) has the molecular formula C39H39N5O3 and a molecular weight of 625.77 g/mol. Its IUPAC name is 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide.

Molecular Properties

Compound Name2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide
PubChem CID155773008
Molecular FormulaC39H39N5O3
Molecular Weight625.77 g/mol
Exact Mass625.31
IUPAC Name2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide
SMILESO=C(COc1ccc(-c2nc3ccc(N4Cc5cc(N6CCCCC6)ccc5C4=O)cc3[nH]2)cc1)NC/C=C/CCc1ccccc1
InChIInChI=1S/C39H39N5O3/c45-37(40-21-7-2-6-12-28-10-4-1-5-11-28)27-47-33-17-13-29(14-18-33)38-41-35-20-16-32(25-36(35)42-38)44-26-30-24-31(15-19-34(30)39(44)46)43-22-8-3-9-23-43/h1-2,4-5,7,10-11,13-20,24-25H,3,6,8-9,12,21-23,26-27H2,(H,40,45)(H,41,42)/b7-2+
InChIKeyUGUBGDQJTXAPRF-FARCUNLSSA-N
XLogP7.06
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide?
The IUPAC name of 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide (CID 155773008) is 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide.
What is the SMILES notation for 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide?
The canonical SMILES for 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide is O=C(COc1ccc(-c2nc3ccc(N4Cc5cc(N6CCCCC6)ccc5C4=O)cc3[nH]2)cc1)NC/C=C/CCc1ccccc1.
What is the InChIKey of 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide?
The InChIKey is UGUBGDQJTXAPRF-FARCUNLSSA-N. The full InChI is InChI=1S/C39H39N5O3/c45-37(40-21-7-2-6-12-28-10-4-1-5-11-28)27-47-33-17-13-29(14-18-33)38-41-35-20-16-32(25-36(35)42-38)44-26-30-24-31(15-19-34(30)39(44)46)43-22-8-3-9-23-43/h1-2,4-5,7,10-11,13-20,24-25H,3,6,8-9,12,21-23,26-27H2,(H,40,45)(H,41,42)/b7-2+.
What are the key properties of 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide?
2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide has a molecular weight of 625.77 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)-1H-benzimidazol-2-yl]phenoxy]-N-[(E)-5-phenylpent-2-enyl]acetamide is sourced from PubChem (CID 155773008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).