2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid

C54H72N8O7S — CID 158988224

About 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid

2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid (PubChem CID 158988224) has the molecular formula C54H72N8O7S and a molecular weight of 977.29 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid
• PubChem CID: 158988224
• Molecular Formula: C54H72N8O7S
• Molecular Weight: 977.29 g/mol
• Exact Mass: 976.52
• IUPAC Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid
• SMILES: N#CC(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.NC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=S(=O)(O)O
• InChI: InChI=1S/C27H36N4O2.C27H34N4O.H2O4S/c28-27(32)26(23-8-5-15-29-25(23)20-10-11-20)31-16-14-22(18-31)33-17-4-3-7-21-13-12-19-6-1-2-9-24(19)30-21;28-18-26(24-8-5-15-29-27(24)21-10-11-21)31-16-14-23(19-31)32-17-4-3-7-22-13-12-20-6-1-2-9-25(20)30-22;1-5(2,3)4/h5,8,12-13,15,20,22,26H,1-4,6-7,9-11,14,16-18H2,(H2,28,32);5,8,12-13,15,21,23,26H,1-4,6-7,9-11,14,16-17,19H2;(H2,1,2,3,4)/t22-,26?;23-,26?;/m11./s1
• InChIKey: ZWEXJWZTXSRRMR-CEXSVVKESA-N
• XLogP: 8.13
• TPSA: 217.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.29
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid?

The IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid (CID 158988224) is 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid.

What is the SMILES notation for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid?

The canonical SMILES for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid is N#CC(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.NC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=S(=O)(O)O.

What is the InChIKey of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid?

The InChIKey is ZWEXJWZTXSRRMR-CEXSVVKESA-N. The full InChI is InChI=1S/C27H36N4O2.C27H34N4O.H2O4S/c28-27(32)26(23-8-5-15-29-25(23)20-10-11-20)31-16-14-22(18-31)33-17-4-3-7-21-13-12-19-6-1-2-9-24(19)30-21;28-18-26(24-8-5-15-29-27(24)21-10-11-21)31-16-14-23(19-31)32-17-4-3-7-22-13-12-20-6-1-2-9-25(20)30-22;1-5(2,3)4/h5,8,12-13,15,20,22,26H,1-4,6-7,9-11,14,16-18H2,(H2,28,32);5,8,12-13,15,21,23,26H,1-4,6-7,9-11,14,16-17,19H2;(H2,1,2,3,4)/t22-,26?;23-,26?;/m11./s1.

What are the key properties of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid?

2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid has a molecular weight of 977.29 g/mol, XLogP of 8.13, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetamide;2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile;sulfuric acid is sourced from PubChem (CID 158988224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).