[3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

C36H46N3O7+ — CID 20869923

About [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

[3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (PubChem CID 20869923) has the molecular formula C36H46N3O7+ and a molecular weight of 632.78 g/mol. Its IUPAC name is [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• PubChem CID: 20869923
• Molecular Formula: C36H46N3O7+
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.33
• IUPAC Name: [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1COc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C36H45N3O7/c1-6-7-17-38(27-12-10-11-25(18-27)22-39(2,3)4)34(40)21-37-20-28(26-15-16-32-33(19-26)46-24-45-32)35(36(41)42)29(37)23-44-31-14-9-8-13-30(31)43-5/h8-16,18-19,28-29,35H,6-7,17,20-24H2,1-5H3/p+1
• InChIKey: USKCRDJPJNVMKZ-UHFFFAOYSA-O
• XLogP: 5.01
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (CID 20869923) is [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1COc1ccccc1OC)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The InChIKey is USKCRDJPJNVMKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H45N3O7/c1-6-7-17-38(27-12-10-11-25(18-27)22-39(2,3)4)34(40)21-37-20-28(26-15-16-32-33(19-26)46-24-45-32)35(36(41)42)29(37)23-44-31-14-9-8-13-30(31)43-5/h8-16,18-19,28-29,35H,6-7,17,20-24H2,1-5H3/p+1.

What are the key properties of [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

[3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium has a molecular weight of 632.78 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 20869923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).