N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C30H36N6O2 — CID 58993710

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(OCCn4ccnc4)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H36N6O2/c1-29(2)13-9-22(10-14-29)24-19-23(7-8-25(24)34-28(37)27-33-20-26(31-3)35-27)30(11-5-4-6-12-30)38-18-17-36-16-15-32-21-36/h7-9,15-16,19-21H,4-6,10-14,17-18H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyWKSSNCXDPFNVNA-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.88
Rot. Bonds8

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 58993710) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
PubChem CID58993710
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(OCCn4ccnc4)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H36N6O2/c1-29(2)13-9-22(10-14-29)24-19-23(7-8-25(24)34-28(37)27-33-20-26(31-3)35-27)30(11-5-4-6-12-30)38-18-17-36-16-15-32-21-36/h7-9,15-16,19-21H,4-6,10-14,17-18H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyWKSSNCXDPFNVNA-UHFFFAOYSA-N
XLogP6.88
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-methyl-1-(2-morpholin-4-yl-ethoxy)-ethyl]-phenyl}-amide
CID 24875263
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24875264
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide
CID 16755727
5-cyano-N-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 16755741
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 57666467
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1S,5R)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 57666496
5-cyano-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]-1H-imidazole-2-carboxamide
CID 57666566
5-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-hydroxy-tetrahydro-pyran-4-yl)-phenyl]-amide
CID 59128573
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 71017933
5-Cyano-1h-imidazole-2-carboxylic acid [4-[1-(2-dimethylamino-ethoxy)-1-methyl-ethyl]-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide trifluoroacetic acid salt
CID 86615981
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(2-methyl-[1,3]dioxan-2-yl)-phenyl]-amide
CID 16755742

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 58993710) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(OCCn4ccnc4)CCCCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The InChIKey is WKSSNCXDPFNVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-29(2)13-9-22(10-14-29)24-19-23(7-8-25(24)34-28(37)27-33-20-26(31-3)35-27)30(11-5-4-6-12-30)38-18-17-36-16-15-32-21-36/h7-9,15-16,19-21H,4-6,10-14,17-18H2,1-2H3,(H,33,35)(H,34,37).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 6.88, 8 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-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).