3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

C31H47N4O5+ — CID 142121467

About 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 142121467) has the molecular formula C31H47N4O5+ and a molecular weight of 555.74 g/mol. Its IUPAC name is 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 142121467
• Molecular Formula: C31H47N4O5+
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.35
• IUPAC Name: 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H]1CCn1ccccc1=O
• InChI: InChI=1S/C31H47N4O5/c1-6-7-13-32(15-10-17-35(2,3)4)30(37)22-34-21-25(18-26(34)12-16-33-14-9-8-11-29(33)36)24-19-27(38-5)31-28(20-24)39-23-40-31/h8-9,11,14,19-20,25-26H,6-7,10,12-13,15-18,21-23H2,1-5H3/q+1/t25-,26+/m1/s1
• InChIKey: XHPBBGGMOZKVEQ-FTJBHMTQSA-N
• XLogP: 3.56
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 142121467) is 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

What is the SMILES notation for 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The canonical SMILES for 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H]1CCn1ccccc1=O.

What is the InChIKey of 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The InChIKey is XHPBBGGMOZKVEQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H47N4O5/c1-6-7-13-32(15-10-17-35(2,3)4)30(37)22-34-21-25(18-26(34)12-16-33-14-9-8-11-29(33)36)24-19-27(38-5)31-28(20-24)39-23-40-31/h8-9,11,14,19-20,25-26H,6-7,10,12-13,15-18,21-23H2,1-5H3/q+1/t25-,26+/m1/s1.

What are the key properties of 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 555.74 g/mol, XLogP of 3.56, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 142121467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).