6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid

C29H42FN3O6 — CID 139766010

IUPAC6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid
SMILESCOC(C)OCCOCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CCC4CCNCC4)CC3)cc21
InChIInChI=1S/C29H42FN3O6/c1-20(37-2)39-16-15-38-14-13-33-19-24(29(35)36)28(34)23-17-25(30)27(18-26(23)33)32-11-7-22(8-12-32)4-3-21-5-9-31-10-6-21/h17-22,31H,3-16H2,1-2H3,(H,35,36)
InChIKeyWRBBEZHMDUNLDG-UHFFFAOYSA-N
MW547.67 g/mol
LogP3.86
Rot. Bonds13

About 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid

6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 139766010) has the molecular formula C29H42FN3O6 and a molecular weight of 547.67 g/mol. Its IUPAC name is 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid
PubChem CID139766010
Molecular FormulaC29H42FN3O6
Molecular Weight547.67 g/mol
Exact Mass547.31
IUPAC Name6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid
SMILESCOC(C)OCCOCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CCC4CCNCC4)CC3)cc21
InChIInChI=1S/C29H42FN3O6/c1-20(37-2)39-16-15-38-14-13-33-19-24(29(35)36)28(34)23-17-25(30)27(18-26(23)33)32-11-7-22(8-12-32)4-3-21-5-9-31-10-6-21/h17-22,31H,3-16H2,1-2H3,(H,35,36)
InChIKeyWRBBEZHMDUNLDG-UHFFFAOYSA-N
XLogP3.86
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid
CID 139765993
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
(3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131698966
7-[3-(cyclopropylamino)pyrrolidin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 142638727
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904
N-(cyclopropylmethyl)-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167777571
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid (CID 139766010) is 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid is COC(C)OCCOCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CCC4CCNCC4)CC3)cc21.
What is the InChIKey of 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is WRBBEZHMDUNLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O6/c1-20(37-2)39-16-15-38-14-13-33-19-24(29(35)36)28(34)23-17-25(30)27(18-26(23)33)32-11-7-22(8-12-32)4-3-21-5-9-31-10-6-21/h17-22,31H,3-16H2,1-2H3,(H,35,36).
What are the key properties of 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid?
6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 547.67 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxo-7-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 139766010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).