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

C32H43N3O4S — CID 70805154

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

3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 70805154) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is 3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 70805154
• Molecular Formula: C32H43N3O4S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.30
• IUPAC Name: 3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CN(C)Cc1ccncc1OC1CCC(N(C(=O)C2CCCCC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
• InChI: InChI=1S/C32H43N3O4S/c1-32(2,3)17-15-26-19-27(29(40-26)31(37)38)35(30(36)22-9-7-6-8-10-22)24-11-13-25(14-12-24)39-28-20-33-18-16-23(28)21-34(4)5/h16,18-20,22,24-25H,6-14,21H2,1-5H3,(H,37,38)
• InChIKey: XBZBNJBPEAIRBV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 70805154) is 3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CN(C)Cc1ccncc1OC1CCC(N(C(=O)C2CCCCC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.

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

The InChIKey is XBZBNJBPEAIRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-32(2,3)17-15-26-19-27(29(40-26)31(37)38)35(30(36)22-9-7-6-8-10-22)24-11-13-25(14-12-24)39-28-20-33-18-16-23(28)21-34(4)5/h16,18-20,22,24-25H,6-14,21H2,1-5H3,(H,37,38).

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

3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 565.78 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 70805154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).