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

C28H34N4O2 — CID 144570247

IUPAC5-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
SMILESCC1(C)CC=C(c2cc(C3CC4(C)CC[C@](C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H34N4O2/c1-26(2)9-7-18(8-10-26)22-13-19(20-14-27(3)11-12-28(4,15-20)34-27)5-6-23(22)32-25(33)24-30-17-21(16-29)31-24/h5-7,13,17,20H,8-12,14-15H2,1-4H3,(H,30,31)(H,32,33)/t20?,27-,28?/m1/s1
InChIKeyLCTWVWWYMHTUDT-ZUFUYTEKSA-N
MW458.61 g/mol
LogP6.33
Rot. Bonds4

About 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

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 (PubChem CID 144570247) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID144570247
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name5-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
SMILESCC1(C)CC=C(c2cc(C3CC4(C)CC[C@](C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H34N4O2/c1-26(2)9-7-18(8-10-26)22-13-19(20-14-27(3)11-12-28(4,15-20)34-27)5-6-23(22)32-25(33)24-30-17-21(16-29)31-24/h5-7,13,17,20H,8-12,14-15H2,1-4H3,(H,30,31)(H,32,33)/t20?,27-,28?/m1/s1
InChIKeyLCTWVWWYMHTUDT-ZUFUYTEKSA-N
XLogP6.33
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC=C(c2cc(C3CC4(C)CC[C@](C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 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?
The InChIKey is LCTWVWWYMHTUDT-ZUFUYTEKSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-26(2)9-7-18(8-10-26)22-13-19(20-14-27(3)11-12-28(4,15-20)34-27)5-6-23(22)32-25(33)24-30-17-21(16-29)31-24/h5-7,13,17,20H,8-12,14-15H2,1-4H3,(H,30,31)(H,32,33)/t20?,27-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.61 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144570247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).