4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C53H59N9O6 — CID 90725707

About 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 90725707) has the molecular formula C53H59N9O6 and a molecular weight of 918.11 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 90725707
• Molecular Formula: C53H59N9O6
• Molecular Weight: 918.11 g/mol
• Exact Mass: 917.46
• IUPAC Name: 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1c[nH]c(C(=O)Nc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)c1.C#Cc1cnc(C(=O)Nc2ccc(C3(c4nn[nH]n4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C27H30N2O4.C26H29N7O2/c1-4-18-15-23(28-17-18)24(30)29-22-6-5-20(27(25(31)32)11-13-33-14-12-27)16-21(22)19-7-9-26(2,3)10-8-19;1-4-19-16-27-22(28-19)23(34)29-21-6-5-18(15-20(21)17-7-9-25(2,3)10-8-17)26(11-13-35-14-12-26)24-30-32-33-31-24/h1,5-7,15-17,28H,8-14H2,2-3H3,(H,29,30)(H,31,32);1,5-7,15-16H,8-14H2,2-3H3,(H,27,28)(H,29,34)(H,30,31,32,33)
• InChIKey: TWVZWYVYBZVIHG-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 212.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 90725707) is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1c[nH]c(C(=O)Nc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)c1.C#Cc1cnc(C(=O)Nc2ccc(C3(c4nn[nH]n4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is TWVZWYVYBZVIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4.C26H29N7O2/c1-4-18-15-23(28-17-18)24(30)29-22-6-5-20(27(25(31)32)11-13-33-14-12-27)16-21(22)19-7-9-26(2,3)10-8-19;1-4-19-16-27-22(28-19)23(34)29-21-6-5-18(15-20(21)17-7-9-25(2,3)10-8-17)26(11-13-35-14-12-26)24-30-32-33-31-24/h1,5-7,15-17,28H,8-14H2,2-3H3,(H,29,30)(H,31,32);1,5-7,15-16H,8-14H2,2-3H3,(H,27,28)(H,29,34)(H,30,31,32,33).

What are the key properties of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 918.11 g/mol, XLogP of 8.82, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethynyl-1H-pyrrole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2H-tetrazol-5-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 90725707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).