N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide

C53H56N6O4 — CID 145402245

IUPACN-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide
SMILESO=C(CC1c2ccccc2-c2cncn21)C1CCC(C(=O)N(Cc2ccccc2)Cc2cccc3c2C(CC(O)C2CCC(C(=O)NCc4ccccc4)CC2)n2cncc2-3)CC1
InChIInChI=1S/C53H56N6O4/c60-49(26-45-42-15-7-8-16-43(42)47-29-54-33-58(45)47)38-20-24-40(25-21-38)53(63)57(31-36-12-5-2-6-13-36)32-41-14-9-17-44-48-30-55-34-59(48)46(51(41)44)27-50(61)37-18-22-39(23-19-37)52(62)56-28-35-10-3-1-4-11-35/h1-17,29-30,33-34,37-40,45-46,50,61H,18-28,31-32H2,(H,56,62)
InChIKeyVEWFAECXMOSARV-UHFFFAOYSA-N
MW841.07 g/mol
LogP9.09
Rot. Bonds14

About N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide

N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide (PubChem CID 145402245) has the molecular formula C53H56N6O4 and a molecular weight of 841.07 g/mol. Its IUPAC name is N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide
PubChem CID145402245
Molecular FormulaC53H56N6O4
Molecular Weight841.07 g/mol
Exact Mass840.44
IUPAC NameN-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide
SMILESO=C(CC1c2ccccc2-c2cncn21)C1CCC(C(=O)N(Cc2ccccc2)Cc2cccc3c2C(CC(O)C2CCC(C(=O)NCc4ccccc4)CC2)n2cncc2-3)CC1
InChIInChI=1S/C53H56N6O4/c60-49(26-45-42-15-7-8-16-43(42)47-29-54-33-58(45)47)38-20-24-40(25-21-38)53(63)57(31-36-12-5-2-6-13-36)32-41-14-9-17-44-48-30-55-34-59(48)46(51(41)44)27-50(61)37-18-22-39(23-19-37)52(62)56-28-35-10-3-1-4-11-35/h1-17,29-30,33-34,37-40,45-46,50,61H,18-28,31-32H2,(H,56,62)
InChIKeyVEWFAECXMOSARV-UHFFFAOYSA-N
XLogP9.09
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

2-cyclohexyl-N-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]acetamide
CID 122499089
US10233190, Example 1432
CID 70874728
US10233190, Example 1451
CID 70914250
N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide
CID 122499262
N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzamide
CID 122499395
N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexyl]-2-phenylacetamide
CID 66557943
N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide
CID 70874609
4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-N-phenylcyclohexane-1-carboxamide
CID 70874802
1,2-bis[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]ethane-1,2-diol
CID 118938900
2-cyclohexyl-N-[4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl]acetamide
CID 122499055
3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide
CID 122499123
3-amino-N-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide
CID 122499197

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide (CID 145402245) is N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide is O=C(CC1c2ccccc2-c2cncn21)C1CCC(C(=O)N(Cc2ccccc2)Cc2cccc3c2C(CC(O)C2CCC(C(=O)NCc4ccccc4)CC2)n2cncc2-3)CC1.
What is the InChIKey of N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide?
The InChIKey is VEWFAECXMOSARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N6O4/c60-49(26-45-42-15-7-8-16-43(42)47-29-54-33-58(45)47)38-20-24-40(25-21-38)53(63)57(31-36-12-5-2-6-13-36)32-41-14-9-17-44-48-30-55-34-59(48)46(51(41)44)27-50(61)37-18-22-39(23-19-37)52(62)56-28-35-10-3-1-4-11-35/h1-17,29-30,33-34,37-40,45-46,50,61H,18-28,31-32H2,(H,56,62).
What are the key properties of N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide?
N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide has a molecular weight of 841.07 g/mol, XLogP of 9.09, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[6-[[benzyl-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexanecarbonyl]amino]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 145402245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).