N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

C57H70N8O8 — CID 144570260

About N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 144570260) has the molecular formula C57H70N8O8 and a molecular weight of 995.23 g/mol. Its IUPAC name is N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
• PubChem CID: 144570260
• Molecular Formula: C57H70N8O8
• Molecular Weight: 995.23 g/mol
• Exact Mass: 994.53
• IUPAC Name: N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
• SMILES: CC1(C)CC=C(c2ccccc2NC(=O)c2ncc(C#N)[nH]2)CC1.COCC12CC[C@](COC)(CC(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCC(C)(OC[C@@]56CCC[C@@](CO)(CC5)O6)CC4)c3)C1)O2
• InChI: InChI=1S/C38H50N4O7.C19H20N4O/c1-34(47-25-36-10-4-9-35(22-43,48-36)13-14-36)11-7-26(8-12-34)30-17-27(5-6-31(30)42-33(44)32-40-21-29(20-39)41-32)28-18-37(23-45-2)15-16-38(19-28,49-37)24-46-3;1-19(2)9-7-13(8-10-19)15-5-3-4-6-16(15)23-18(24)17-21-12-14(11-20)22-17/h5-7,17,21,28,43H,4,8-16,18-19,22-25H2,1-3H3,(H,40,41)(H,42,44);3-7,12H,8-10H2,1-2H3,(H,21,22)(H,23,24)/t28?,34?,35-,36+,37+,38?;/m0./s1
• InChIKey: JUQSKIOYNOHTTH-OQCUKRCGSA-N
• XLogP: 9.93
• TPSA: 229.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.23
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (CID 144570260) is N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2ccccc2NC(=O)c2ncc(C#N)[nH]2)CC1.COCC12CC[C@](COC)(CC(c3ccc(NC(=O)c4ncc(C#N)[nH]4)c(C4=CCC(C)(OC[C@@]56CCC[C@@](CO)(CC5)O6)CC4)c3)C1)O2.

What is the InChIKey of N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?

The InChIKey is JUQSKIOYNOHTTH-OQCUKRCGSA-N. The full InChI is InChI=1S/C38H50N4O7.C19H20N4O/c1-34(47-25-36-10-4-9-35(22-43,48-36)13-14-36)11-7-26(8-12-34)30-17-27(5-6-31(30)42-33(44)32-40-21-29(20-39)41-32)28-18-37(23-45-2)15-16-38(19-28,49-37)24-46-3;1-19(2)9-7-13(8-10-19)15-5-3-4-6-16(15)23-18(24)17-21-12-14(11-20)22-17/h5-7,17,21,28,43H,4,8-16,18-19,22-25H2,1-3H3,(H,40,41)(H,42,44);3-7,12H,8-10H2,1-2H3,(H,21,22)(H,23,24)/t28?,34?,35-,36+,37+,38?;/m0./s1.

What are the key properties of N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?

N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 995.23 g/mol, XLogP of 9.93, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5R)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[4-[[(1R,5S)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-1-yl]methoxy]-4-methylcyclohexen-1-yl]phenyl]-5-cyano-1H-imidazole-2-carboxamide;5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 144570260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).