3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

C37H49N4O5S- — CID 58114144

About 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 58114144) has the molecular formula C37H49N4O5S- and a molecular weight of 661.89 g/mol. Its IUPAC name is 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
• PubChem CID: 58114144
• Molecular Formula: C37H49N4O5S-
• Molecular Weight: 661.89 g/mol
• Exact Mass: 661.34
• IUPAC Name: 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C2CCC(Oc3cc(C(=O)N4CCC(N(C)C)C4)ccn3)CC2)CC1
• InChI: InChI=1S/C37H50N4O5S/c1-24-7-9-25(10-8-24)35(43)41(31-22-30(15-18-37(2,3)4)47-33(31)36(44)45)27-11-13-29(14-12-27)46-32-21-26(16-19-38-32)34(42)40-20-17-28(23-40)39(5)6/h16,19,21-22,24-25,27-29H,7-14,17,20,23H2,1-6H3,(H,44,45)/p-1
• InChIKey: LNMSDSZPQCITQB-UHFFFAOYSA-M
• XLogP: 5.23
• TPSA: 106.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.89
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The IUPAC name of 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate (CID 58114144) is 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate.

What is the SMILES notation for 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The canonical SMILES for 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C2CCC(Oc3cc(C(=O)N4CCC(N(C)C)C4)ccn3)CC2)CC1.

What is the InChIKey of 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

The InChIKey is LNMSDSZPQCITQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H50N4O5S/c1-24-7-9-25(10-8-24)35(43)41(31-22-30(15-18-37(2,3)4)47-33(31)36(44)45)27-11-13-29(14-12-27)46-32-21-26(16-19-38-32)34(42)40-20-17-28(23-40)39(5)6/h16,19,21-22,24-25,27-29H,7-14,17,20,23H2,1-6H3,(H,44,45)/p-1.

What are the key properties of 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate?

3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 661.89 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 58114144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).