3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C33H43N3O4S — CID 58113957

About 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 58113957) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 58113957
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: C=C1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1
• InChI: InChI=1S/C33H43N3O4S/c1-22-7-9-24(10-8-22)31(37)36(28-20-27(15-17-33(2,3)4)41-30(28)32(38)39)25-11-13-26(14-12-25)40-29-19-23(16-18-34-29)21-35(5)6/h16,18-20,24-26H,1,7-14,21H2,2-6H3,(H,38,39)
• InChIKey: IALYHLBPSAMEAO-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 58113957) is 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is C=C1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1.

What is the InChIKey of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is IALYHLBPSAMEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-22-7-9-24(10-8-22)31(37)36(28-20-27(15-17-33(2,3)4)41-30(28)32(38)39)25-11-13-26(14-12-25)40-29-19-23(16-18-34-29)21-35(5)6/h16,18-20,24-26H,1,7-14,21H2,2-6H3,(H,38,39).

What are the key properties of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 577.79 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylidenecyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 58113957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).