1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone

C49H55F2N6O4+ — CID 123488316

IUPAC1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCC(C(O)CC2c3ccccc3-c3cn(-c4ccc5c(c4)C(CC(O)C4CCN(C(=O)C6CCCCC6)CC4)n4cncc4-5)c[n+]32)CC1
InChIInChI=1S/C49H55F2N6O4/c50-40-13-10-31(22-41(40)51)23-48(60)53-18-14-32(15-19-53)46(58)25-42-36-8-4-5-9-37(36)45-28-55(30-57(42)45)35-11-12-38-39(24-35)43(56-29-52-27-44(38)56)26-47(59)33-16-20-54(21-17-33)49(61)34-6-2-1-3-7-34/h4-5,8-13,22,24,27-30,32-34,42-43,46-47,58-59H,1-3,6-7,14-21,23,25-26H2/q+1
InChIKeyLMJHOBLFVYJYLK-UHFFFAOYSA-N
MW830.01 g/mol
LogP7.18
Rot. Bonds10

About 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone

1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 123488316) has the molecular formula C49H55F2N6O4+ and a molecular weight of 830.01 g/mol. Its IUPAC name is 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID123488316
Molecular FormulaC49H55F2N6O4+
Molecular Weight830.01 g/mol
Exact Mass829.42
IUPAC Name1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCC(C(O)CC2c3ccccc3-c3cn(-c4ccc5c(c4)C(CC(O)C4CCN(C(=O)C6CCCCC6)CC4)n4cncc4-5)c[n+]32)CC1
InChIInChI=1S/C49H55F2N6O4/c50-40-13-10-31(22-41(40)51)23-48(60)53-18-14-32(15-19-53)46(58)25-42-36-8-4-5-9-37(36)45-28-55(30-57(42)45)35-11-12-38-39(24-35)43(56-29-52-27-44(38)56)26-47(59)33-16-20-54(21-17-33)49(61)34-6-2-1-3-7-34/h4-5,8-13,22,24,27-30,32-34,42-43,46-47,58-59H,1-3,6-7,14-21,23,25-26H2/q+1
InChIKeyLMJHOBLFVYJYLK-UHFFFAOYSA-N
XLogP7.18
TPSA107.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.01
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone 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

US10233190, Example 1405
CID 70874605
US10233190, Example 1439
CID 70874786
US10233190, Example 1437
CID 70914219
US10233190, Example 1424
CID 70874585
US10233190, Example 1511
CID 70914326
US10233190, Example 1480
CID 70874406
US10233190, Example 1491
CID 70874622
US10233190, Example 1493
CID 70874642
US10233190, Example 1447
CID 70914229
1-[4-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 70914271
1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 77952885
2-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone
CID 89989123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (CID 123488316) is 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)c(F)c1)N1CCC(C(O)CC2c3ccccc3-c3cn(-c4ccc5c(c4)C(CC(O)C4CCN(C(=O)C6CCCCC6)CC4)n4cncc4-5)c[n+]32)CC1.
What is the InChIKey of 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is LMJHOBLFVYJYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55F2N6O4/c50-40-13-10-31(22-41(40)51)23-48(60)53-18-14-32(15-19-53)46(58)25-42-36-8-4-5-9-37(36)45-28-55(30-57(42)45)35-11-12-38-39(24-35)43(56-29-52-27-44(38)56)26-47(59)33-16-20-54(21-17-33)49(61)34-6-2-1-3-7-34/h4-5,8-13,22,24,27-30,32-34,42-43,46-47,58-59H,1-3,6-7,14-21,23,25-26H2/q+1.
What are the key properties of 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 830.01 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 123488316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).