5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol

C51H41F4N6O3+ — CID 168882883

IUPAC5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol
SMILESCC(C)c1ncc(-c2ccc3c(ccc[n+]3CC(C)c3ncc(-c4cnc5c(CC(C)c6ncc(-c7cc(F)c8ncccc8c7F)cc6O)cc(F)cc5c4)cc3O)c2F)cc1O
InChIInChI=1S/C51H40F4N6O3/c1-26(2)47-42(62)18-33(23-57-47)36-9-10-41-37(45(36)54)8-6-12-61(41)25-28(4)49-43(63)17-32(22-58-49)31-14-30-16-35(52)15-29(50(30)60-21-31)13-27(3)48-44(64)19-34(24-59-48)39-20-40(53)51-38(46(39)55)7-5-11-56-51/h5-12,14-24,26-28H,13,25H2,1-4H3,(H2-,62,63,64)/p+1
InChIKeyZOIQDPWJEWNSFO-UHFFFAOYSA-O
MW861.92 g/mol
LogP11.36
Rot. Bonds10

About 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol

5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol (PubChem CID 168882883) has the molecular formula C51H41F4N6O3+ and a molecular weight of 861.92 g/mol. Its IUPAC name is 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol.

Molecular Properties

Compound Name5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol
PubChem CID168882883
Molecular FormulaC51H41F4N6O3+
Molecular Weight861.92 g/mol
Exact Mass861.32
IUPAC Name5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol
SMILESCC(C)c1ncc(-c2ccc3c(ccc[n+]3CC(C)c3ncc(-c4cnc5c(CC(C)c6ncc(-c7cc(F)c8ncccc8c7F)cc6O)cc(F)cc5c4)cc3O)c2F)cc1O
InChIInChI=1S/C51H40F4N6O3/c1-26(2)47-42(62)18-33(23-57-47)36-9-10-41-37(45(36)54)8-6-12-61(41)25-28(4)49-43(63)17-32(22-58-49)31-14-30-16-35(52)15-29(50(30)60-21-31)13-27(3)48-44(64)19-34(24-59-48)39-20-40(53)51-38(46(39)55)7-5-11-56-51/h5-12,14-24,26-28H,13,25H2,1-4H3,(H2-,62,63,64)/p+1
InChIKeyZOIQDPWJEWNSFO-UHFFFAOYSA-O
XLogP11.36
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.92
LogP ≤ 511.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol?
The IUPAC name of 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol (CID 168882883) is 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol.
What is the SMILES notation for 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol?
The canonical SMILES for 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol is CC(C)c1ncc(-c2ccc3c(ccc[n+]3CC(C)c3ncc(-c4cnc5c(CC(C)c6ncc(-c7cc(F)c8ncccc8c7F)cc6O)cc(F)cc5c4)cc3O)c2F)cc1O.
What is the InChIKey of 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol?
The InChIKey is ZOIQDPWJEWNSFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H40F4N6O3/c1-26(2)47-42(62)18-33(23-57-47)36-9-10-41-37(45(36)54)8-6-12-61(41)25-28(4)49-43(63)17-32(22-58-49)31-14-30-16-35(52)15-29(50(30)60-21-31)13-27(3)48-44(64)19-34(24-59-48)39-20-40(53)51-38(46(39)55)7-5-11-56-51/h5-12,14-24,26-28H,13,25H2,1-4H3,(H2-,62,63,64)/p+1.
What are the key properties of 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol?
5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol has a molecular weight of 861.92 g/mol, XLogP of 11.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[5-[8-[2-[5-(5,8-difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol is sourced from PubChem (CID 168882883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).