bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)

C68H76N12O8 — CID 157180326

IUPACbis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)
SMILESNC(=O)C1CCC(O)([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@H]2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/4C17H19N3O2/c4*18-16(21)11-5-7-17(22,8-6-11)15-13-4-2-1-3-12(13)14-9-19-10-20(14)15/h4*1-4,9-11,15,22H,5-8H2,(H2,18,21)/t4*11?,15-,17?/m1100/s1
InChIKeyAOMOIZWOXMTKGI-DSYPOHKESA-N
MW1189.43 g/mol
LogP7.44
Rot. Bonds8

About bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)

bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) (PubChem CID 157180326) has the molecular formula C68H76N12O8 and a molecular weight of 1189.43 g/mol. Its IUPAC name is bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide).

Molecular Properties

Compound Namebis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)
PubChem CID157180326
Molecular FormulaC68H76N12O8
Molecular Weight1189.43 g/mol
Exact Mass1188.59
IUPAC Namebis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)
SMILESNC(=O)C1CCC(O)([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@H]2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/4C17H19N3O2/c4*18-16(21)11-5-7-17(22,8-6-11)15-13-4-2-1-3-12(13)14-9-19-10-20(14)15/h4*1-4,9-11,15,22H,5-8H2,(H2,18,21)/t4*11?,15-,17?/m1100/s1
InChIKeyAOMOIZWOXMTKGI-DSYPOHKESA-N
XLogP7.44
TPSA324.56 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.43
LogP ≤ 57.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Related Compounds

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
2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
CID 118917025
4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide
CID 129282424
4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide
CID 129282567
4-hydroxy-4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carboxamide
CID 129282592
1,5-bis(1-hydroxy-4-phenylcyclohexyl)-1,5-bis(5H-imidazo[5,1-a]isoindol-5-yl)pentan-3-one
CID 141507199
2,4-bis(1-hydroxy-4-phenylcyclohexyl)-1,5-bis(5H-imidazo[5,1-a]isoindol-5-yl)pentan-3-one
CID 141507209
1,5-bis[3-(1-hydroxy-4-phenylcyclohexyl)-5H-imidazo[5,1-a]isoindol-5-yl]pentan-3-one
CID 141507213
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
N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[2.2.2]octane-1-carboxamide;N-benzyl-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
CID 145402373
bis(cyclopropyl-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]methanol);(S)-cyclopropyl-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]methanol;(R)-cyclopropyl-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]methanol
CID 157359764
(6R)-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylcyclohexan-1-one;(6R)-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylcyclohexan-1-one;(6S)-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylcyclohexan-1-one;(6S)-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2-dimethylcyclohexan-1-one
CID 157376818

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)?
The IUPAC name of bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) (CID 157180326) is bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide).
What is the SMILES notation for bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)?
The canonical SMILES for bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) is NC(=O)C1CCC(O)([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@H]2c3ccccc3-c3cncn32)CC1.NC(=O)C1CCC(O)([C@H]2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)?
The InChIKey is AOMOIZWOXMTKGI-DSYPOHKESA-N. The full InChI is InChI=1S/4C17H19N3O2/c4*18-16(21)11-5-7-17(22,8-6-11)15-13-4-2-1-3-12(13)14-9-19-10-20(14)15/h4*1-4,9-11,15,22H,5-8H2,(H2,18,21)/t4*11?,15-,17?/m1100/s1.
What are the key properties of bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide)?
bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) has a molecular weight of 1189.43 g/mol, XLogP of 7.44, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide);bis(4-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxamide) is sourced from PubChem (CID 157180326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).