5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

C28H34N4O4 — CID 143794696

IUPAC5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CC4(C)O[C@@](C)(C3)C(O)C4O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H34N4O4/c1-26(2)9-7-16(8-10-26)20-11-17(18-12-27(3)22(33)23(34)28(4,13-18)36-27)5-6-21(20)32-25(35)24-30-15-19(14-29)31-24/h5-7,11,15,18,22-23,33-34H,8-10,12-13H2,1-4H3,(H,30,31)(H,32,35)/t18?,22?,23?,27-,28?/m0/s1
InChIKeyBFRMIBAIXRFZSJ-SVSJRZKPSA-N
MW490.60 g/mol
LogP4.27
Rot. Bonds4

About 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 143794696) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID143794696
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CC4(C)O[C@@](C)(C3)C(O)C4O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H34N4O4/c1-26(2)9-7-16(8-10-26)20-11-17(18-12-27(3)22(33)23(34)28(4,13-18)36-27)5-6-21(20)32-25(35)24-30-15-19(14-29)31-24/h5-7,11,15,18,22-23,33-34H,8-10,12-13H2,1-4H3,(H,30,31)(H,32,35)/t18?,22?,23?,27-,28?/m0/s1
InChIKeyBFRMIBAIXRFZSJ-SVSJRZKPSA-N
XLogP4.27
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

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
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
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24875222
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994369
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 58994517
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1H-imidazole-2-carboxamide
CID 58994593
4-Cyano-1H-imidazole-2-carboxylic acid (2-(4,4-dimethyl-cyclohex-1-enyl)-4-{1-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-1-methyl-ethyl}-phenyl)-amide hydrochloride
CID 72545302

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (CID 143794696) is 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3CC4(C)O[C@@](C)(C3)C(O)C4O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is BFRMIBAIXRFZSJ-SVSJRZKPSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-26(2)9-7-16(8-10-26)20-11-17(18-12-27(3)22(33)23(34)28(4,13-18)36-27)5-6-21(20)32-25(35)24-30-15-19(14-29)31-24/h5-7,11,15,18,22-23,33-34H,8-10,12-13H2,1-4H3,(H,30,31)(H,32,35)/t18?,22?,23?,27-,28?/m0/s1.
What are the key properties of 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 4.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[(5S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 143794696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).