6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one

C16H20BrN3O — CID 1189503

IUPAC6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCN(C)CC1
InChIInChI=1S/C16H20BrN3O/c1-11-14(10-20-7-5-19(2)6-8-20)16(21)13-9-12(17)3-4-15(13)18-11/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)
InChIKeyMLLBRNBWFMTBDT-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.35
Rot. Bonds2

About 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one

6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one (PubChem CID 1189503) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one
PubChem CID1189503
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCN(C)CC1
InChIInChI=1S/C16H20BrN3O/c1-11-14(10-20-7-5-19(2)6-8-20)16(21)13-9-12(17)3-4-15(13)18-11/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)
InChIKeyMLLBRNBWFMTBDT-UHFFFAOYSA-N
XLogP2.35
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one?
The IUPAC name of 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one (CID 1189503) is 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one is Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCN(C)CC1.
What is the InChIKey of 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one?
The InChIKey is MLLBRNBWFMTBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-11-14(10-20-7-5-19(2)6-8-20)16(21)13-9-12(17)3-4-15(13)18-11/h3-4,9H,5-8,10H2,1-2H3,(H,18,21).
What are the key properties of 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one?
6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one has a molecular weight of 350.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one is sourced from PubChem (CID 1189503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).