N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C118H136N12O18 — CID 158497626

About N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 158497626) has the molecular formula C118H136N12O18 and a molecular weight of 2010.45 g/mol. Its IUPAC name is N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 158497626
• Molecular Formula: C118H136N12O18
• Molecular Weight: 2010.45 g/mol
• Exact Mass: 2009.01
• IUPAC Name: N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@]4(CO)C=C[C@@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@]4(COC)C=C[C@@](COC)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3=C[C@@]4(CO)C=C[C@@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C31H37N3O5.C29H33N3O5.C29H35N3O4.C29H31N3O4/c1-6-23-16-32-26(33-23)27(35)34-25-8-7-22(15-24(25)21-9-11-28(2,3)12-10-21)31(36)17-29(19-37-4)13-14-30(18-31,39-29)20-38-5;1-4-21-14-30-24(31-21)25(35)32-23-6-5-20(13-22(23)19-7-9-26(2,3)10-8-19)29(36)15-27(17-33)11-12-28(16-29,18-34)37-27;2*1-4-22-16-30-25(31-22)26(35)32-24-6-5-20(13-23(24)19-7-9-27(2,3)10-8-19)21-14-28(17-33)11-12-29(15-21,18-34)36-28/h1,7-9,13-16,36H,10-12,17-20H2,2-5H3,(H,32,33)(H,34,35);1,5-7,11-14,33-34,36H,8-10,15-18H2,2-3H3,(H,30,31)(H,32,35);1,5-7,13,16,21,33-34H,8-12,14-15,17-18H2,2-3H3,(H,30,31)(H,32,35);1,5-7,11-14,16,33-34H,8-10,15,17-18H2,2-3H3,(H,30,31)(H,32,35)/t29-,30+,31?;27-,28+,29?;21?,28-,29+;28-,29+/m...1/s1
• InChIKey: HJMKTHYCMMDEOK-YYPHFBBRSA-N
• XLogP: 16.30
• TPSA: 448.34 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.45
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 158497626) is N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@]4(CO)C=C[C@@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(O)C[C@@]4(COC)C=C[C@@](COC)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3=C[C@@]4(CO)C=C[C@@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is HJMKTHYCMMDEOK-YYPHFBBRSA-N. The full InChI is InChI=1S/C31H37N3O5.C29H33N3O5.C29H35N3O4.C29H31N3O4/c1-6-23-16-32-26(33-23)27(35)34-25-8-7-22(15-24(25)21-9-11-28(2,3)12-10-21)31(36)17-29(19-37-4)13-14-30(18-31,39-29)20-38-5;1-4-21-14-30-24(31-21)25(35)32-23-6-5-20(13-22(23)19-7-9-26(2,3)10-8-19)29(36)15-27(17-33)11-12-28(16-29,18-34)37-27;2*1-4-22-16-30-25(31-22)26(35)32-24-6-5-20(13-23(24)19-7-9-27(2,3)10-8-19)21-14-28(17-33)11-12-29(15-21,18-34)36-28/h1,7-9,13-16,36H,10-12,17-20H2,2-5H3,(H,32,33)(H,34,35);1,5-7,11-14,33-34,36H,8-10,15-18H2,2-3H3,(H,30,31)(H,32,35);1,5-7,13,16,21,33-34H,8-12,14-15,17-18H2,2-3H3,(H,30,31)(H,32,35);1,5-7,11-14,16,33-34H,8-10,15,17-18H2,2-3H3,(H,30,31)(H,32,35)/t29-,30+,31?;27-,28+,29?;21?,28-,29+;28-,29+/m...1/s1.

What are the key properties of N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 2010.45 g/mol, XLogP of 16.30, 26 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,5S)-3-hydroxy-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 158497626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).