N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide

C48H57N7O4+2 — CID 163648556

IUPACN-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide
SMILESC=CC1C[NH+](CC(=O)Nc2cccc(NC(=O)C[N+]34CCC(CC3C(O)c3ccnc5ccccc35)C(C=C)C4)n2)C(C(O)c2ccnc3ccccc23)CC1CCC
InChIInChI=1S/C48H55N7O4/c1-4-12-33-25-41(47(58)37-19-22-49-39-15-9-7-13-35(37)39)54(27-31(33)5-2)28-45(56)52-43-17-11-18-44(51-43)53-46(57)30-55-24-21-34(32(6-3)29-55)26-42(55)48(59)38-20-23-50-40-16-10-8-14-36(38)40/h5-11,13-20,22-23,31-34,41-42,47-48,58-59H,2-4,12,21,24-30H2,1H3,(H-,51,52,53,56,57)/p+2
InChIKeyPLHIUQGWHKFBSG-UHFFFAOYSA-P
MW796.03 g/mol
LogP5.81
Rot. Bonds14

About N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide

N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide (PubChem CID 163648556) has the molecular formula C48H57N7O4+2 and a molecular weight of 796.03 g/mol. Its IUPAC name is N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide
PubChem CID163648556
Molecular FormulaC48H57N7O4+2
Molecular Weight796.03 g/mol
Exact Mass795.45
IUPAC NameN-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide
SMILESC=CC1C[NH+](CC(=O)Nc2cccc(NC(=O)C[N+]34CCC(CC3C(O)c3ccnc5ccccc35)C(C=C)C4)n2)C(C(O)c2ccnc3ccccc23)CC1CCC
InChIInChI=1S/C48H55N7O4/c1-4-12-33-25-41(47(58)37-19-22-49-39-15-9-7-13-35(37)39)54(27-31(33)5-2)28-45(56)52-43-17-11-18-44(51-43)53-46(57)30-55-24-21-34(32(6-3)29-55)26-42(55)48(59)38-20-23-50-40-16-10-8-14-36(38)40/h5-11,13-20,22-23,31-34,41-42,47-48,58-59H,2-4,12,21,24-30H2,1H3,(H-,51,52,53,56,57)/p+2
InChIKeyPLHIUQGWHKFBSG-UHFFFAOYSA-P
XLogP5.81
TPSA141.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.03
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide 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 N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide (CID 163648556) is N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide is C=CC1C[NH+](CC(=O)Nc2cccc(NC(=O)C[N+]34CCC(CC3C(O)c3ccnc5ccccc35)C(C=C)C4)n2)C(C(O)c2ccnc3ccccc23)CC1CCC.
What is the InChIKey of N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is PLHIUQGWHKFBSG-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H55N7O4/c1-4-12-33-25-41(47(58)37-19-22-49-39-15-9-7-13-35(37)39)54(27-31(33)5-2)28-45(56)52-43-17-11-18-44(51-43)53-46(57)30-55-24-21-34(32(6-3)29-55)26-42(55)48(59)38-20-23-50-40-16-10-8-14-36(38)40/h5-11,13-20,22-23,31-34,41-42,47-48,58-59H,2-4,12,21,24-30H2,1H3,(H-,51,52,53,56,57)/p+2.
What are the key properties of N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide?
N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 796.03 g/mol, XLogP of 5.81, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]-2-pyridinyl]-2-[5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-4-propylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 163648556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).