1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid

C29H34FN5O3 — CID 127025984

IUPAC1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21
InChIInChI=1S/C29H34FN5O3/c1-3-5-8-11-35-24-10-7-6-9-23(24)31-27(35)19-32-12-14-34(15-13-32)26-17-25-20(16-22(26)30)28(36)21(29(37)38)18-33(25)4-2/h6-7,9-10,16-18H,3-5,8,11-15,19H2,1-2H3,(H,37,38)
InChIKeyFUDRPHYJRPUYBN-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.72
Rot. Bonds9

About 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 127025984) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID127025984
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21
InChIInChI=1S/C29H34FN5O3/c1-3-5-8-11-35-24-10-7-6-9-23(24)31-27(35)19-32-12-14-34(15-13-32)26-17-25-20(16-22(26)30)28(36)21(29(37)38)18-33(25)4-2/h6-7,9-10,16-18H,3-5,8,11-15,19H2,1-2H3,(H,37,38)
InChIKeyFUDRPHYJRPUYBN-UHFFFAOYSA-N
XLogP4.72
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 127025984) is 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid is CCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21.
What is the InChIKey of 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is FUDRPHYJRPUYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-3-5-8-11-35-24-10-7-6-9-23(24)31-27(35)19-32-12-14-34(15-13-32)26-17-25-20(16-22(26)30)28(36)21(29(37)38)18-33(25)4-2/h6-7,9-10,16-18H,3-5,8,11-15,19H2,1-2H3,(H,37,38).
What are the key properties of 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 519.62 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-oxo-7-[4-[(1-pentylbenzimidazol-2-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 127025984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).