4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide

C22H30N4O4S — CID 70874728

IUPAC4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)C1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C22H30N4O4S/c1-31(29,30)25-11-10-24-22(28)16-8-6-15(7-9-16)21(27)12-19-17-4-2-3-5-18(17)20-13-23-14-26(19)20/h2-5,13-16,19,21,25,27H,6-12H2,1H3,(H,24,28)
InChIKeyVJRHMPFUEKSHGV-UHFFFAOYSA-N
MW446.57 g/mol
LogP1.68
Rot. Bonds8

About 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide

4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide (PubChem CID 70874728) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide
PubChem CID70874728
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)C1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C22H30N4O4S/c1-31(29,30)25-11-10-24-22(28)16-8-6-15(7-9-16)21(27)12-19-17-4-2-3-5-18(17)20-13-23-14-26(19)20/h2-5,13-16,19,21,25,27H,6-12H2,1H3,(H,24,28)
InChIKeyVJRHMPFUEKSHGV-UHFFFAOYSA-N
XLogP1.68
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide (CID 70874728) is 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide is CS(=O)(=O)NCCNC(=O)C1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide?
The InChIKey is VJRHMPFUEKSHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-31(29,30)25-11-10-24-22(28)16-8-6-15(7-9-16)21(27)12-19-17-4-2-3-5-18(17)20-13-23-14-26(19)20/h2-5,13-16,19,21,25,27H,6-12H2,1H3,(H,24,28).
What are the key properties of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide?
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70874728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).