2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

C141H176N14O8S2 — CID 159230363

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.CC(=O)SC(C)(C)c1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.COc1ccc(CSC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1.Cc1cccc(NC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)n1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)Nc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H38N2O2S.C29H36N4O.C28H34N4O.C28H36N2O2.C25H32N2O2S/c1-21-19-32-29(33-21)28(34)17-24-9-10-25(18-27(24)23-13-15-30(2,3)16-14-23)31(4,5)36-20-22-7-11-26(35-6)12-8-22;1-19-8-7-9-26(31-19)33-29(5,6)23-11-10-22(16-25(34)27-30-18-20(2)32-27)24(17-23)21-12-14-28(3,4)15-13-21;1-19-18-30-26(31-19)24(33)16-21-9-10-22(28(4,5)32-25-8-6-7-15-29-25)17-23(21)20-11-13-27(2,3)14-12-20;1-7-23-19-29-26(30-23)25(31)17-21-9-10-22(28(4,5)13-8-16-32-6)18-24(21)20-11-14-27(2,3)15-12-20;1-16-15-26-23(27-16)22(29)13-19-7-8-20(25(5,6)30-17(2)28)14-21(19)18-9-11-24(3,4)12-10-18/h7-13,18-19H,14-17,20H2,1-6H3,(H,32,33);7-12,17-18H,13-16H2,1-6H3,(H,30,32)(H,31,33);6-11,15,17-18H,12-14,16H2,1-5H3,(H,29,32)(H,30,31);1,9-11,18-19H,8,12-17H2,2-6H3,(H,29,30);7-9,14-15H,10-13H2,1-6H3,(H,26,27)
InChIKeyKSUZKNJKHUOCBP-UHFFFAOYSA-N
MW2259.18 g/mol
LogP33.55
Rot. Bonds38

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (PubChem CID 159230363) has the molecular formula C141H176N14O8S2 and a molecular weight of 2259.18 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
PubChem CID159230363
Molecular FormulaC141H176N14O8S2
Molecular Weight2259.18 g/mol
Exact Mass2257.32
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.CC(=O)SC(C)(C)c1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.COc1ccc(CSC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1.Cc1cccc(NC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)n1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)Nc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H38N2O2S.C29H36N4O.C28H34N4O.C28H36N2O2.C25H32N2O2S/c1-21-19-32-29(33-21)28(34)17-24-9-10-25(18-27(24)23-13-15-30(2,3)16-14-23)31(4,5)36-20-22-7-11-26(35-6)12-8-22;1-19-8-7-9-26(31-19)33-29(5,6)23-11-10-22(16-25(34)27-30-18-20(2)32-27)24(17-23)21-12-14-28(3,4)15-13-21;1-19-18-30-26(31-19)24(33)16-21-9-10-22(28(4,5)32-25-8-6-7-15-29-25)17-23(21)20-11-13-27(2,3)14-12-20;1-7-23-19-29-26(30-23)25(31)17-21-9-10-22(28(4,5)13-8-16-32-6)18-24(21)20-11-14-27(2,3)15-12-20;1-16-15-26-23(27-16)22(29)13-19-7-8-20(25(5,6)30-17(2)28)14-21(19)18-9-11-24(3,4)12-10-18/h7-13,18-19H,14-17,20H2,1-6H3,(H,32,33);7-12,17-18H,13-16H2,1-6H3,(H,30,32)(H,31,33);6-11,15,17-18H,12-14,16H2,1-5H3,(H,29,32)(H,30,31);1,9-11,18-19H,8,12-17H2,2-6H3,(H,29,30);7-9,14-15H,10-13H2,1-6H3,(H,26,27)
InChIKeyKSUZKNJKHUOCBP-UHFFFAOYSA-N
XLogP33.55
TPSA314.12 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002259.18
LogP ≤ 533.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(cyclohexen-1-yl)-4-[3-(methylamino)prop-1-en-2-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride
CID 161686041
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 90769957
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methylphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;hydrochloride
CID 158792963
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methoxyethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl] ethanethioate;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide;hydrochloride
CID 169426650

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (CID 159230363) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)CCCOC)cc2C2=CCC(C)(C)CC2)[nH]1.CC(=O)SC(C)(C)c1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.COc1ccc(CSC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)cc1.Cc1cccc(NC(C)(C)c2ccc(CC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)n1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)Nc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The InChIKey is KSUZKNJKHUOCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2S.C29H36N4O.C28H34N4O.C28H36N2O2.C25H32N2O2S/c1-21-19-32-29(33-21)28(34)17-24-9-10-25(18-27(24)23-13-15-30(2,3)16-14-23)31(4,5)36-20-22-7-11-26(35-6)12-8-22;1-19-8-7-9-26(31-19)33-29(5,6)23-11-10-22(16-25(34)27-30-18-20(2)32-27)24(17-23)21-12-14-28(3,4)15-13-21;1-19-18-30-26(31-19)24(33)16-21-9-10-22(28(4,5)32-25-8-6-7-15-29-25)17-23(21)20-11-13-27(2,3)14-12-20;1-7-23-19-29-26(30-23)25(31)17-21-9-10-22(28(4,5)13-8-16-32-6)18-24(21)20-11-14-27(2,3)15-12-20;1-16-15-26-23(27-16)22(29)13-19-7-8-20(25(5,6)30-17(2)28)14-21(19)18-9-11-24(3,4)12-10-18/h7-13,18-19H,14-17,20H2,1-6H3,(H,32,33);7-12,17-18H,13-16H2,1-6H3,(H,30,32)(H,31,33);6-11,15,17-18H,12-14,16H2,1-5H3,(H,29,32)(H,30,31);1,9-11,18-19H,8,12-17H2,2-6H3,(H,29,30);7-9,14-15H,10-13H2,1-6H3,(H,26,27).
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone has a molecular weight of 2259.18 g/mol, XLogP of 33.55, 38 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(5-methoxy-2-methylpentan-2-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;S-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl] ethanethioate;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)propan-2-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 159230363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).