6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid

C36H34F2N4O4 — CID 69206646

IUPAC6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid
SMILESCCCc1c(C(=O)O)c(=O)c2c(CN(C)Cc3ccccc3)c(-c3ccc(NC(C)=O)cn3)ccc2n1Cc1c(F)cccc1F
InChIInChI=1S/C36H34F2N4O4/c1-4-9-31-34(36(45)46)35(44)33-26(20-41(3)19-23-10-6-5-7-11-23)25(30-16-14-24(18-39-30)40-22(2)43)15-17-32(33)42(31)21-27-28(37)12-8-13-29(27)38/h5-8,10-18H,4,9,19-21H2,1-3H3,(H,40,43)(H,45,46)
InChIKeyOBGBXSFIWCHHNJ-UHFFFAOYSA-N
MW624.69 g/mol
LogP6.63
Rot. Bonds11

About 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid

6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid (PubChem CID 69206646) has the molecular formula C36H34F2N4O4 and a molecular weight of 624.69 g/mol. Its IUPAC name is 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid
PubChem CID69206646
Molecular FormulaC36H34F2N4O4
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC Name6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid
SMILESCCCc1c(C(=O)O)c(=O)c2c(CN(C)Cc3ccccc3)c(-c3ccc(NC(C)=O)cn3)ccc2n1Cc1c(F)cccc1F
InChIInChI=1S/C36H34F2N4O4/c1-4-9-31-34(36(45)46)35(44)33-26(20-41(3)19-23-10-6-5-7-11-23)25(30-16-14-24(18-39-30)40-22(2)43)15-17-32(33)42(31)21-27-28(37)12-8-13-29(27)38/h5-8,10-18H,4,9,19-21H2,1-3H3,(H,40,43)(H,45,46)
InChIKeyOBGBXSFIWCHHNJ-UHFFFAOYSA-N
XLogP6.63
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid 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 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid?
The IUPAC name of 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid (CID 69206646) is 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid?
The canonical SMILES for 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid is CCCc1c(C(=O)O)c(=O)c2c(CN(C)Cc3ccccc3)c(-c3ccc(NC(C)=O)cn3)ccc2n1Cc1c(F)cccc1F.
What is the InChIKey of 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid?
The InChIKey is OBGBXSFIWCHHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N4O4/c1-4-9-31-34(36(45)46)35(44)33-26(20-41(3)19-23-10-6-5-7-11-23)25(30-16-14-24(18-39-30)40-22(2)43)15-17-32(33)42(31)21-27-28(37)12-8-13-29(27)38/h5-8,10-18H,4,9,19-21H2,1-3H3,(H,40,43)(H,45,46).
What are the key properties of 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid?
6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid has a molecular weight of 624.69 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid is sourced from PubChem (CID 69206646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).