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

C41H52N6O7S — CID 158254324

IUPAC4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;4-[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.O=C(O)C1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C22H30N4O4S.C19H22N2O3/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;22-18(12-5-7-13(8-6-12)19(23)24)9-16-14-3-1-2-4-15(14)17-10-20-11-21(16)17/h2-5,13-16,19,21,25,27H,6-12H2,1H3,(H,24,28);1-4,10-13,16,18,22H,5-9H2,(H,23,24)
InChIKeyGHCALPYLESKDEO-UHFFFAOYSA-N
MW772.97 g/mol
LogP4.77
Rot. Bonds12

About 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;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]cyclohexane-1-carboxylic acid;4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide (PubChem CID 158254324) has the molecular formula C41H52N6O7S and a molecular weight of 772.97 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;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]cyclohexane-1-carboxylic acid;4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide
PubChem CID158254324
Molecular FormulaC41H52N6O7S
Molecular Weight772.97 g/mol
Exact Mass772.36
IUPAC Name4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;4-[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.O=C(O)C1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C22H30N4O4S.C19H22N2O3/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;22-18(12-5-7-13(8-6-12)19(23)24)9-16-14-3-1-2-4-15(14)17-10-20-11-21(16)17/h2-5,13-16,19,21,25,27H,6-12H2,1H3,(H,24,28);1-4,10-13,16,18,22H,5-9H2,(H,23,24)
InChIKeyGHCALPYLESKDEO-UHFFFAOYSA-N
XLogP4.77
TPSA188.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.97
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

US10233190, Example 1432
CID 70874728
N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide
CID 70874609
1-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methyl]-3-[4-(methanesulfonamido)phenyl]urea
CID 122499240
1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol
CID 123846676
lithium;butane;(4-cyanocyclohexyl) trifluoromethanesulfonate;4-hydroxycyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile;4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide;bis(4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)
CID 157285222
3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one;1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 157861705
tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone
CID 159410769
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 159688424
(1S,2R)-1-cyclohexyl-2-[(5S)-2,5-dihydroimidazo[5,1-a]isoindol-4-ium-5-yl]propan-1-ol;(1S,2R)-1-cyclohexyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]propan-1-ol;chloride;trihydrate
CID 168346573
(1S)-1-cyclohexyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 168346578
N-[4-[2-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
CID 66559222
5-[2-hydroxy-2-[1-[2-[4-[(sulfinatoamino)methyl]phenyl]acetyl]piperidin-4-yl]ethyl]-5H-imidazo[5,1-a]isoindole
CID 118690867

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;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]cyclohexane-1-carboxylic acid;4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide (CID 158254324) is 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;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]cyclohexane-1-carboxylic acid;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]cyclohexane-1-carboxylic acid;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.O=C(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]cyclohexane-1-carboxylic acid;4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]cyclohexane-1-carboxamide?
The InChIKey is GHCALPYLESKDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S.C19H22N2O3/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;22-18(12-5-7-13(8-6-12)19(23)24)9-16-14-3-1-2-4-15(14)17-10-20-11-21(16)17/h2-5,13-16,19,21,25,27H,6-12H2,1H3,(H,24,28);1-4,10-13,16,18,22H,5-9H2,(H,23,24).
What are the key properties of 4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;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]cyclohexane-1-carboxylic acid;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 772.97 g/mol, XLogP of 4.77, 12 rotatable bonds, 5 hydrogen bond donors, and 10 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]cyclohexane-1-carboxylic acid;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 158254324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).