N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide

C28H37N3O3 — CID 71017925

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)[C@H](C)C4CC[C@@H](O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H37N3O3/c1-16-15-29-25(30-16)26(32)31-22-7-6-20(14-21(22)19-10-12-27(4,5)13-11-19)28(33)17(2)23-8-9-24(34-23)18(28)3/h6-7,10,14-15,17-18,23-24,33H,8-9,11-13H2,1-5H3,(H,29,30)(H,31,32)/t17-,18+,23+,24?,28?/m0/s1
InChIKeyXGPHPZFVRVCUID-NXCJAKRKSA-N
MW463.62 g/mol
LogP5.58
Rot. Bonds4

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 71017925) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID71017925
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)[C@H](C)C4CC[C@@H](O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H37N3O3/c1-16-15-29-25(30-16)26(32)31-22-7-6-20(14-21(22)19-10-12-27(4,5)13-11-19)28(33)17(2)23-8-9-24(34-23)18(28)3/h6-7,10,14-15,17-18,23-24,33H,8-9,11-13H2,1-5H3,(H,29,30)(H,31,32)/t17-,18+,23+,24?,28?/m0/s1
InChIKeyXGPHPZFVRVCUID-NXCJAKRKSA-N
XLogP5.58
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide with MolForge

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Launch Full Analysis

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
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxyethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24758274
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-1-methyl-ethyl)phenyl]-amide
CID 24759282
4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(2-hydroxy-2-methyl-propyl)-phenyl]-amide
CID 24759283
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxyethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24759286
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
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(2-hydroxy-1,1-dimethyl-ethyl)-phenyl]-amide
CID 58994545
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
4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 24826455
5-cyano-N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24874601

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 71017925) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3(O)[C@H](C)C4CC[C@@H](O4)[C@@H]3C)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is XGPHPZFVRVCUID-NXCJAKRKSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-16-15-29-25(30-16)26(32)31-22-7-6-20(14-21(22)19-10-12-27(4,5)13-11-19)28(33)17(2)23-8-9-24(34-23)18(28)3/h6-7,10,14-15,17-18,23-24,33H,8-9,11-13H2,1-5H3,(H,29,30)(H,31,32)/t17-,18+,23+,24?,28?/m0/s1.
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4S,5R)-3-hydroxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 71017925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).