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

C37H52N4O4S — CID 50906585

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

3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 50906585) has the molecular formula C37H52N4O4S and a molecular weight of 648.91 g/mol. Its IUPAC name is 3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 50906585
• Molecular Formula: C37H52N4O4S
• Molecular Weight: 648.91 g/mol
• Exact Mass: 648.37
• IUPAC Name: 3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cnccc3CN3CCC(N(C)C)C3)CC2)CC1
• InChI: InChI=1S/C37H52N4O4S/c1-25-7-9-26(10-8-25)35(42)41(32-21-31(15-18-37(2,3)4)46-34(32)36(43)44)28-11-13-30(14-12-28)45-33-22-38-19-16-27(33)23-40-20-17-29(24-40)39(5)6/h16,19,21-22,25-26,28-30H,7-14,17,20,23-24H2,1-6H3,(H,43,44)
• InChIKey: HUEMGDNXEQTFAN-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.91
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 50906585) is 3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3cnccc3CN3CCC(N(C)C)C3)CC2)CC1.

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

The InChIKey is HUEMGDNXEQTFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O4S/c1-25-7-9-26(10-8-25)35(42)41(32-21-31(15-18-37(2,3)4)46-34(32)36(43)44)28-11-13-30(14-12-28)45-33-22-38-19-16-27(33)23-40-20-17-29(24-40)39(5)6/h16,19,21-22,25-26,28-30H,7-14,17,20,23-24H2,1-6H3,(H,43,44).

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

3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 648.91 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 50906585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).