6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

C46H55BrN10O4 — CID 163766475

IUPAC6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCC1=Nc2ccc(CBr)c(C)c2CC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3C)CC(=O)C(C)=N4)CC2)cn1.CNC(=O)c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C23H27N5O2.C12H12BrNO.C11H16N4O/c1-15-17(4-6-20-19(15)12-22(29)16(2)26-20)14-27-8-10-28(11-9-27)18-5-7-21(25-13-18)23(30)24-3;1-7-9(6-13)3-4-11-10(7)5-12(15)8(2)14-11;1-12-11(16)10-3-2-9(8-14-10)15-6-4-13-5-7-15/h4-7,13H,8-12,14H2,1-3H3,(H,24,30);3-4H,5-6H2,1-2H3;2-3,8,13H,4-7H2,1H3,(H,12,16)
InChIKeyMCSDNIBFSQRBOX-UHFFFAOYSA-N
MW891.92 g/mol
LogP5.25
Rot. Bonds7

About 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 163766475) has the molecular formula C46H55BrN10O4 and a molecular weight of 891.92 g/mol. Its IUPAC name is 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
PubChem CID163766475
Molecular FormulaC46H55BrN10O4
Molecular Weight891.92 g/mol
Exact Mass890.36
IUPAC Name6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCC1=Nc2ccc(CBr)c(C)c2CC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3C)CC(=O)C(C)=N4)CC2)cn1.CNC(=O)c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C23H27N5O2.C12H12BrNO.C11H16N4O/c1-15-17(4-6-20-19(15)12-22(29)16(2)26-20)14-27-8-10-28(11-9-27)18-5-7-21(25-13-18)23(30)24-3;1-7-9(6-13)3-4-11-10(7)5-12(15)8(2)14-11;1-12-11(16)10-3-2-9(8-14-10)15-6-4-13-5-7-15/h4-7,13H,8-12,14H2,1-3H3,(H,24,30);3-4H,5-6H2,1-2H3;2-3,8,13H,4-7H2,1H3,(H,12,16)
InChIKeyMCSDNIBFSQRBOX-UHFFFAOYSA-N
XLogP5.25
TPSA164.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.92
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide
CID 163359809
Cathepsin Inhibitor, Column 4 Row 2
CID 71463532
US11459339, Example 16
CID 139375276
N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-5-phenyl-pyridine-2-carboxamide
CID 168265074
US11459339, Example 17
CID 139375283
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[[(2R,6R)-2,6-dimethylpiperidin-4-yl]-ethylamino]-2-methyl-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]benzamide
CID 168300345
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[[(2R,6R)-2,6-dimethylpiperidin-4-yl]-ethylamino]-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]benzamide
CID 168300347
(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(1,2,3,4-tetrahydroquinolin-6-yl)phenyl]piperidine-3-carboxamide;trihydrochloride
CID 172469111
N-[(2S)-4-(methylamino)-1-[1-[2-(4-methyl-2-oxo-1H-quinolin-6-yl)acetyl]piperidin-4-yl]-4-oxobutan-2-yl]-5-phenylpyridine-2-carboxamide
CID 177380781
US12319655, Example 214
CID 168929259
US12319655, Example 472
CID 168929381
US12319655, Example 470
CID 168929530

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The IUPAC name of 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (CID 163766475) is 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The canonical SMILES for 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is CC1=Nc2ccc(CBr)c(C)c2CC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3C)CC(=O)C(C)=N4)CC2)cn1.CNC(=O)c1ccc(N2CCNCC2)cn1.
What is the InChIKey of 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The InChIKey is MCSDNIBFSQRBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C12H12BrNO.C11H16N4O/c1-15-17(4-6-20-19(15)12-22(29)16(2)26-20)14-27-8-10-28(11-9-27)18-5-7-21(25-13-18)23(30)24-3;1-7-9(6-13)3-4-11-10(7)5-12(15)8(2)14-11;1-12-11(16)10-3-2-9(8-14-10)15-6-4-13-5-7-15/h4-7,13H,8-12,14H2,1-3H3,(H,24,30);3-4H,5-6H2,1-2H3;2-3,8,13H,4-7H2,1H3,(H,12,16).
What are the key properties of 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 891.92 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 163766475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).