N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

C38H58N3O7+ — CID 153305657

About N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 153305657) has the molecular formula C38H58N3O7+ and a molecular weight of 668.90 g/mol. Its IUPAC name is N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• PubChem CID: 153305657
• Molecular Formula: C38H58N3O7+
• Molecular Weight: 668.90 g/mol
• Exact Mass: 668.43
• IUPAC Name: N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• SMILES: CCCC(NC[C@H](O)c1ccc(O)c(NC=O)c1)OCCC[N+]12CCC(CC1)[C@@H](OCC(O)(c1ccc(OC)c(C)c1)C1CCCC1)C2
• InChI: InChI=1S/C38H57N3O7/c1-4-8-37(39-23-34(44)29-11-13-33(43)32(22-29)40-26-42)47-20-7-17-41-18-15-28(16-19-41)36(24-41)48-25-38(45,30-9-5-6-10-30)31-12-14-35(46-3)27(2)21-31/h11-14,21-22,26,28,30,34,36-37,39,44-45H,4-10,15-20,23-25H2,1-3H3,(H-,40,42,43)/p+1/t28?,34-,36-,37?,38?,41?/m0/s1
• InChIKey: BCPNQWVZHZUOQC-FOCZZSLDSA-O
• XLogP: 5.14
• TPSA: 129.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The IUPAC name of N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 153305657) is N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

What is the SMILES notation for N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The canonical SMILES for N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is CCCC(NC[C@H](O)c1ccc(O)c(NC=O)c1)OCCC[N+]12CCC(CC1)[C@@H](OCC(O)(c1ccc(OC)c(C)c1)C1CCCC1)C2.

What is the InChIKey of N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The InChIKey is BCPNQWVZHZUOQC-FOCZZSLDSA-O. The full InChI is InChI=1S/C38H57N3O7/c1-4-8-37(39-23-34(44)29-11-13-33(43)32(22-29)40-26-42)47-20-7-17-41-18-15-28(16-19-41)36(24-41)48-25-38(45,30-9-5-6-10-30)31-12-14-35(46-3)27(2)21-31/h11-14,21-22,26,28,30,34,36-37,39,44-45H,4-10,15-20,23-25H2,1-3H3,(H-,40,42,43)/p+1/t28?,34-,36-,37?,38?,41?/m0/s1.

What are the key properties of N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 668.90 g/mol, XLogP of 5.14, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[1-[3-[(3R)-3-[2-cyclopentyl-2-hydroxy-2-(4-methoxy-3-methylphenyl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]butylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 153305657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).