N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride

C113H146ClN15O12S2 — CID 157065133

About N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride

N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride (PubChem CID 157065133) has the molecular formula C113H146ClN15O12S2 and a molecular weight of 2006.09 g/mol. Its IUPAC name is N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride
• PubChem CID: 157065133
• Molecular Formula: C113H146ClN15O12S2
• Molecular Weight: 2006.09 g/mol
• Exact Mass: 2004.04
• IUPAC Name: N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3C[C@](C)(CO)O[C@](C)(CO)C3)nc2C2=CCC(C)(C)CC2)[nH]1.Cl
• InChI: InChI=1S/C29H37N3O3S.C28H36N4O4.C28H36N4O3S.C28H36N4O2.ClH/c1-8-22-18-30-25(31-22)26(33)32-24-10-9-20(15-23(24)19-11-13-27(2,3)14-12-19)21-16-28(4,5)36(34,35)29(6,7)17-21;1-6-20-15-29-24(30-20)25(35)32-22-8-7-21(31-23(22)18-9-11-26(2,3)12-10-18)19-13-27(4,16-33)36-28(5,14-19)17-34;1-8-20-17-29-24(30-20)25(33)32-22-10-9-21(31-23(22)18-11-13-26(2,3)14-12-18)19-15-27(4,5)36(34,35)28(6,7)16-19;1-8-20-17-29-24(30-20)25(33)32-22-10-9-21(19-15-27(4,5)34-28(6,7)16-19)31-23(22)18-11-13-26(2,3)14-12-18;/h1,9-11,15,18,21H,12-14,16-17H2,2-7H3,(H,30,31)(H,32,33);1,7-9,15,19,33-34H,10-14,16-17H2,2-5H3,(H,29,30)(H,32,35);1,9-11,17,19H,12-16H2,2-7H3,(H,29,30)(H,32,33);1,9-11,17,19H,12-16H2,2-7H3,(H,29,30)(H,32,33);1H/t;19?,27-,28+
• InChIKey: MTWGEPMSJJYSTG-QYVFKJOZSA-N
• XLogP: 22.10
• TPSA: 396.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.09
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride?

The IUPAC name of N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride (CID 157065133) is N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride?

The canonical SMILES for N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride is C#Cc1cnc(C(=O)Nc2ccc(C3CC(C)(C)OC(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3C[C@](C)(CO)O[C@](C)(CO)C3)nc2C2=CCC(C)(C)CC2)[nH]1.Cl.

What is the InChIKey of N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride?

The InChIKey is MTWGEPMSJJYSTG-QYVFKJOZSA-N. The full InChI is InChI=1S/C29H37N3O3S.C28H36N4O4.C28H36N4O3S.C28H36N4O2.ClH/c1-8-22-18-30-25(31-22)26(33)32-24-10-9-20(15-23(24)19-11-13-27(2,3)14-12-19)21-16-28(4,5)36(34,35)29(6,7)17-21;1-6-20-15-29-24(30-20)25(35)32-22-8-7-21(31-23(22)18-9-11-26(2,3)12-10-18)19-13-27(4,16-33)36-28(5,14-19)17-34;1-8-20-17-29-24(30-20)25(33)32-22-10-9-21(31-23(22)18-11-13-26(2,3)14-12-18)19-15-27(4,5)36(34,35)28(6,7)16-19;1-8-20-17-29-24(30-20)25(33)32-22-10-9-21(19-15-27(4,5)34-28(6,7)16-19)31-23(22)18-11-13-26(2,3)14-12-18;/h1,9-11,15,18,21H,12-14,16-17H2,2-7H3,(H,30,31)(H,32,33);1,7-9,15,19,33-34H,10-14,16-17H2,2-5H3,(H,29,30)(H,32,35);1,9-11,17,19H,12-16H2,2-7H3,(H,29,30)(H,32,33);1,9-11,17,19H,12-16H2,2-7H3,(H,29,30)(H,32,33);1H/t;19?,27-,28+;;;.

What are the key properties of N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride?

N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride has a molecular weight of 2006.09 g/mol, XLogP of 22.10, 18 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 157065133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).