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

C30H36N6O2 — CID 24826615

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(OCCn4ccnc4)CCCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C30H36N6O2/c1-29(2)12-8-22(9-13-29)25-18-23(6-7-26(25)35-28(37)27-33-20-24(19-31)34-27)30(10-4-3-5-11-30)38-17-16-36-15-14-32-21-36/h6-8,14-15,18,20-21H,3-5,9-13,16-17H2,1-2H3,(H,33,34)(H,35,37)
InChIKeyBTFNGOXELKOOSP-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.20
Rot. Bonds8

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24826615) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24826615
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(OCCn4ccnc4)CCCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C30H36N6O2/c1-29(2)12-8-22(9-13-29)25-18-23(6-7-26(25)35-28(37)27-33-20-24(19-31)34-27)30(10-4-3-5-11-30)38-17-16-36-15-14-32-21-36/h6-8,14-15,18,20-21H,3-5,9-13,16-17H2,1-2H3,(H,33,34)(H,35,37)
InChIKeyBTFNGOXELKOOSP-UHFFFAOYSA-N
XLogP6.20
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide (CID 24826615) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(OCCn4ccnc4)CCCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is BTFNGOXELKOOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-29(2)12-8-22(9-13-29)25-18-23(6-7-26(25)35-28(37)27-33-20-24(19-31)34-27)30(10-4-3-5-11-30)38-17-16-36-15-14-32-21-36/h6-8,14-15,18,20-21H,3-5,9-13,16-17H2,1-2H3,(H,33,34)(H,35,37).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-imidazol-1-ylethoxy)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24826615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).