[1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate

C45H64N9O5+ — CID 166707105

About [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate

[1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate (PubChem CID 166707105) has the molecular formula C45H64N9O5+ and a molecular weight of 811.07 g/mol. Its IUPAC name is [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate
• PubChem CID: 166707105
• Molecular Formula: C45H64N9O5+
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.50
• IUPAC Name: [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate
• SMILES: CCCCCCN(C)C(=O)OC[N+]1(C)CCC(N2CCN(C(=O)C(Cc3cc(C)c4[nH]ncc4c3)NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)CC2)CC1
• InChI: InChI=1S/C45H63N9O5/c1-5-6-7-10-17-50(3)45(58)59-31-54(4)24-15-37(16-25-54)51-20-22-52(23-21-51)43(56)40(28-33-26-32(2)41-36(27-33)30-46-49-41)48-44(57)53-18-13-34(14-19-53)38-29-35-11-8-9-12-39(35)47-42(38)55/h8-9,11-12,26-27,29-30,34,37,40H,5-7,10,13-25,28,31H2,1-4H3,(H2-,46,47,48,49,55,57)/p+1
• InChIKey: VLSSIDPOAXKWCN-UHFFFAOYSA-O
• XLogP: 5.57
• TPSA: 146.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate?

The IUPAC name of [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate (CID 166707105) is [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate.

What is the SMILES notation for [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate?

The canonical SMILES for [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate is CCCCCCN(C)C(=O)OC[N+]1(C)CCC(N2CCN(C(=O)C(Cc3cc(C)c4[nH]ncc4c3)NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)CC2)CC1.

What is the InChIKey of [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate?

The InChIKey is VLSSIDPOAXKWCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H63N9O5/c1-5-6-7-10-17-50(3)45(58)59-31-54(4)24-15-37(16-25-54)51-20-22-52(23-21-51)43(56)40(28-33-26-32(2)41-36(27-33)30-46-49-41)48-44(57)53-18-13-34(14-19-53)38-29-35-11-8-9-12-39(35)47-42(38)55/h8-9,11-12,26-27,29-30,34,37,40H,5-7,10,13-25,28,31H2,1-4H3,(H2-,46,47,48,49,55,57)/p+1.

What are the key properties of [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate?

[1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate has a molecular weight of 811.07 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate is sourced from PubChem (CID 166707105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).