1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide

C30H38N5O3+ — CID 90952195

About 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide

1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 90952195) has the molecular formula C30H38N5O3+ and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide
• PubChem CID: 90952195
• Molecular Formula: C30H38N5O3+
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.30
• IUPAC Name: 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide
• SMILES: N#Cc1ccc(-c2ccc(OCCCN3CCCC3[N+]3(C(=O)NC(=O)N4CCCC4)CCCC3)cc2)cc1
• InChI: InChI=1S/C30H37N5O3/c31-23-24-8-10-25(11-9-24)26-12-14-27(15-13-26)38-22-6-19-33-18-5-7-28(33)35(20-3-4-21-35)30(37)32-29(36)34-16-1-2-17-34/h8-15,28H,1-7,16-22H2/p+1
• InChIKey: RUBZXSOJHUCFGH-UHFFFAOYSA-O
• XLogP: 4.95
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide?

The IUPAC name of 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide (CID 90952195) is 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide is N#Cc1ccc(-c2ccc(OCCCN3CCCC3[N+]3(C(=O)NC(=O)N4CCCC4)CCCC3)cc2)cc1.

What is the InChIKey of 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide?

The InChIKey is RUBZXSOJHUCFGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H37N5O3/c31-23-24-8-10-25(11-9-24)26-12-14-27(15-13-26)38-22-6-19-33-18-5-7-28(33)35(20-3-4-21-35)30(37)32-29(36)34-16-1-2-17-34/h8-15,28H,1-7,16-22H2/p+1.

What are the key properties of 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide?

1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 90952195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).