4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine

C51H45F4N8O+ — CID 91240265

IUPAC4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine
SMILESCC1CC(N)CN(c2cc[n+](OC3CCN(c4ccnc5ccc(-c6cccc(-c7c(F)cccc7F)n6)cc45)CC3N)c3ccc(-c4cccc(-c5c(F)cccc5F)n4)cc23)C1
InChIInChI=1S/C51H45F4N8O/c1-30-24-33(56)28-62(27-30)47-19-23-63(48-17-15-32(26-35(47)48)42-11-5-13-45(60-42)51-38(54)8-3-9-39(51)55)64-49-20-22-61(29-40(49)57)46-18-21-58-43-16-14-31(25-34(43)46)41-10-4-12-44(59-41)50-36(52)6-2-7-37(50)53/h2-19,21,23,25-26,30,33,40,49H,20,22,24,27-29,56-57H2,1H3/q+1
InChIKeySDENXCOFMQOKJE-UHFFFAOYSA-N
MW861.97 g/mol
LogP8.90
Rot. Bonds8

About 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine

4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine (PubChem CID 91240265) has the molecular formula C51H45F4N8O+ and a molecular weight of 861.97 g/mol. Its IUPAC name is 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine.

Molecular Properties

Compound Name4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine
PubChem CID91240265
Molecular FormulaC51H45F4N8O+
Molecular Weight861.97 g/mol
Exact Mass861.36
IUPAC Name4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine
SMILESCC1CC(N)CN(c2cc[n+](OC3CCN(c4ccnc5ccc(-c6cccc(-c7c(F)cccc7F)n6)cc45)CC3N)c3ccc(-c4cccc(-c5c(F)cccc5F)n4)cc23)C1
InChIInChI=1S/C51H45F4N8O/c1-30-24-33(56)28-62(27-30)47-19-23-63(48-17-15-32(26-35(47)48)42-11-5-13-45(60-42)51-38(54)8-3-9-39(51)55)64-49-20-22-61(29-40(49)57)46-18-21-58-43-16-14-31(25-34(43)46)41-10-4-12-44(59-41)50-36(52)6-2-7-37(50)53/h2-19,21,23,25-26,30,33,40,49H,20,22,24,27-29,56-57H2,1H3/q+1
InChIKeySDENXCOFMQOKJE-UHFFFAOYSA-N
XLogP8.90
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.97
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine?
The IUPAC name of 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine (CID 91240265) is 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine.
What is the SMILES notation for 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine?
The canonical SMILES for 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine is CC1CC(N)CN(c2cc[n+](OC3CCN(c4ccnc5ccc(-c6cccc(-c7c(F)cccc7F)n6)cc45)CC3N)c3ccc(-c4cccc(-c5c(F)cccc5F)n4)cc23)C1.
What is the InChIKey of 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine?
The InChIKey is SDENXCOFMQOKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45F4N8O/c1-30-24-33(56)28-62(27-30)47-19-23-63(48-17-15-32(26-35(47)48)42-11-5-13-45(60-42)51-38(54)8-3-9-39(51)55)64-49-20-22-61(29-40(49)57)46-18-21-58-43-16-14-31(25-34(43)46)41-10-4-12-44(59-41)50-36(52)6-2-7-37(50)53/h2-19,21,23,25-26,30,33,40,49H,20,22,24,27-29,56-57H2,1H3/q+1.
What are the key properties of 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine?
4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine has a molecular weight of 861.97 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine is sourced from PubChem (CID 91240265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).