N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C30H38N4O3 — CID 58995062

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H38N4O3/c1-4-24-20-31-27(32-24)28(35)33-26-6-5-23(19-25(26)22-7-9-29(2,3)10-8-22)30(11-15-36-16-12-30)21-34-13-17-37-18-14-34/h1,5-7,19-20H,8-18,21H2,2-3H3,(H,31,32)(H,33,35)
InChIKeyHYMZAUOAFGRGNS-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.62
Rot. Bonds6

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58995062) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58995062
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H38N4O3/c1-4-24-20-31-27(32-24)28(35)33-26-6-5-23(19-25(26)22-7-9-29(2,3)10-8-22)30(11-15-36-16-12-30)21-34-13-17-37-18-14-34/h1,5-7,19-20H,8-18,21H2,2-3H3,(H,31,32)(H,33,35)
InChIKeyHYMZAUOAFGRGNS-UHFFFAOYSA-N
XLogP4.62
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Jnj-28312141
CID 44551653
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11555179
4-[4-[[(5-Cyano-1H-imidazol-2-yl)carbonyl]amino]-3-(1-cyclohexen-1-yl)phenyl]-N-(2-hydroxyethyl)-1-piperidinecarboxamide
CID 11576269
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11592380
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11664409
4-cyano-N-(2-(1-cyclohexen-1-yl)-4-(1-((dimethylamino)acetyl)-4-piperidinyl)phenyl)-1H-imidazole-2-carboxamide
CID 11676971
5-cyano-N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 16755735
4-cyano-N-(2-cyclohexenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783102
4-cyano-N-(4-(2-(cyanoimino)-1,3-dimethylhexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783104
4-cyano-N-(4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783357
4-cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-(2-methoxy-ethylamino)-1-methyl-ethyl]-phenyl}-amide
CID 24874883
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24874885

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58995062) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(CN4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is HYMZAUOAFGRGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-4-24-20-31-27(32-24)28(35)33-26-6-5-23(19-25(26)22-7-9-29(2,3)10-8-22)30(11-15-36-16-12-30)21-34-13-17-37-18-14-34/h1,5-7,19-20H,8-18,21H2,2-3H3,(H,31,32)(H,33,35).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58995062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).