5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide

C28H36N4O3 — CID 134172156

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc([C@@H]3CC(C)(C)O[C@@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N4O3/c1-26(2)10-8-18(9-11-26)22-12-19(20-13-27(3,4)35-28(5,14-20)17-33)6-7-23(22)32-25(34)24-30-16-21(15-29)31-24/h6-8,12,16,20,33H,9-11,13-14,17H2,1-5H3,(H,30,31)(H,32,34)/t20-,28-/m1/s1
InChIKeyDFEVQRSEOFFPBH-PIIWDFAUSA-N
MW476.62 g/mol
LogP5.55
Rot. Bonds5

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 134172156) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID134172156
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc([C@@H]3CC(C)(C)O[C@@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N4O3/c1-26(2)10-8-18(9-11-26)22-12-19(20-13-27(3,4)35-28(5,14-20)17-33)6-7-23(22)32-25(34)24-30-16-21(15-29)31-24/h6-8,12,16,20,33H,9-11,13-14,17H2,1-5H3,(H,30,31)(H,32,34)/t20-,28-/m1/s1
InChIKeyDFEVQRSEOFFPBH-PIIWDFAUSA-N
XLogP5.55
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 144570247
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide
CID 143794772
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 68966823
5-cyano-N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
CID 24785129
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
CID 58993774
ethyl 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
CID 58994583
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1H-imidazole-2-carboxamide;hydrochloride
CID 24875221
S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate
CID 89329861
5-cyano-N-[4-[(1S,3R,6S)-1,3-dihydroxy-3,6-bis(hydroxymethyl)-6-iodocycloheptyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 166734385
5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 58994327
methyl 4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
CID 24874643
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 158302499

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 134172156) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc([C@@H]3CC(C)(C)O[C@@](C)(CO)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is DFEVQRSEOFFPBH-PIIWDFAUSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-26(2)10-8-18(9-11-26)22-12-19(20-13-27(3,4)35-28(5,14-20)17-33)6-7-23(22)32-25(34)24-30-16-21(15-29)31-24/h6-8,12,16,20,33H,9-11,13-14,17H2,1-5H3,(H,30,31)(H,32,34)/t20-,28-/m1/s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 134172156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).