N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C77H90N10O9 — CID 90812535

IUPACN-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(O)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C27H32N4O3.C27H33N3O3.C23H25N3O3/c1-5-21-17-28-24(29-21)25(33)30-23-7-6-20(27(34)12-14-31(15-13-27)18(2)32)16-22(23)19-8-10-26(3,4)11-9-19;1-6-21-16-28-24(29-21)25(31)30-23-8-7-20(27(32)14-17(2)33-18(3)15-27)13-22(23)19-9-11-26(4,5)12-10-19;1-2-18-15-24-21(25-18)22(27)26-20-9-8-17(23(28)10-12-29-13-11-23)14-19(20)16-6-4-3-5-7-16/h1,6-8,16-17,34H,9-15H2,2-4H3,(H,28,29)(H,30,33);1,7-9,13,16-18,32H,10-12,14-15H2,2-5H3,(H,28,29)(H,30,31);1,6,8-9,14-15,28H,3-5,7,10-13H2,(H,24,25)(H,26,27)/t;17-,18+,27?;
InChIKeyYYZZSWDSPJRAFZ-RWJILIBUSA-N
MW1299.63 g/mol
LogP12.68
Rot. Bonds12

About N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 90812535) has the molecular formula C77H90N10O9 and a molecular weight of 1299.63 g/mol. Its IUPAC name is N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID90812535
Molecular FormulaC77H90N10O9
Molecular Weight1299.63 g/mol
Exact Mass1298.69
IUPAC NameN-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(O)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C27H32N4O3.C27H33N3O3.C23H25N3O3/c1-5-21-17-28-24(29-21)25(33)30-23-7-6-20(27(34)12-14-31(15-13-27)18(2)32)16-22(23)19-8-10-26(3,4)11-9-19;1-6-21-16-28-24(29-21)25(31)30-23-8-7-20(27(32)14-17(2)33-18(3)15-27)13-22(23)19-9-11-26(4,5)12-10-19;1-2-18-15-24-21(25-18)22(27)26-20-9-8-17(23(28)10-12-29-13-11-23)14-19(20)16-6-4-3-5-7-16/h1,6-8,16-17,34H,9-15H2,2-4H3,(H,28,29)(H,30,33);1,7-9,13,16-18,32H,10-12,14-15H2,2-5H3,(H,28,29)(H,30,31);1,6,8-9,14-15,28H,3-5,7,10-13H2,(H,24,25)(H,26,27)/t;17-,18+,27?;
InChIKeyYYZZSWDSPJRAFZ-RWJILIBUSA-N
XLogP12.68
TPSA272.80 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.63
LogP ≤ 512.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2S,6R)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874773
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(3-hydroxy-8-oxa-bicyclo[3.2.1]oct-3-yl)-phenyl]-amide
CID 58994975
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 71017935
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 91089987
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-isocyano-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 159192337
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5S)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 57666458
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 57666475
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 57666500
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 57666519
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5S)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 57666520
methyl (1R,5S)-3-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-3-hydroxy-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 57666522
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5S)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 57666533

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 90812535) is N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCN(C(C)=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCOCC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@H](C)O[C@@H](C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is YYZZSWDSPJRAFZ-RWJILIBUSA-N. The full InChI is InChI=1S/C27H32N4O3.C27H33N3O3.C23H25N3O3/c1-5-21-17-28-24(29-21)25(33)30-23-7-6-20(27(34)12-14-31(15-13-27)18(2)32)16-22(23)19-8-10-26(3,4)11-9-19;1-6-21-16-28-24(29-21)25(31)30-23-8-7-20(27(32)14-17(2)33-18(3)15-27)13-22(23)19-9-11-26(4,5)12-10-19;1-2-18-15-24-21(25-18)22(27)26-20-9-8-17(23(28)10-12-29-13-11-23)14-19(20)16-6-4-3-5-7-16/h1,6-8,16-17,34H,9-15H2,2-4H3,(H,28,29)(H,30,33);1,7-9,13,16-18,32H,10-12,14-15H2,2-5H3,(H,28,29)(H,30,31);1,6,8-9,14-15,28H,3-5,7,10-13H2,(H,24,25)(H,26,27)/t;17-,18+,27?;.
What are the key properties of N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 1299.63 g/mol, XLogP of 12.68, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-acetyl-4-hydroxypiperidin-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(cyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,6S)-4-hydroxy-2,6-dimethyloxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 90812535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).