8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one

C22H24BrN7O2 — CID 59619729

IUPAC8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one
SMILESCc1nn(CC(=O)N2CCN(C)CC2)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21
InChIInChI=1S/C22H24BrN7O2/c1-14-19(12-29(25-14)13-20(31)28-8-6-26(2)7-9-28)30-21-16-10-15(23)4-5-17(16)24-11-18(21)27(3)22(30)32/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyAGXBBCVBVCGBRE-UHFFFAOYSA-N
MW498.39 g/mol
LogP1.92
Rot. Bonds3

About 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one

8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 59619729) has the molecular formula C22H24BrN7O2 and a molecular weight of 498.39 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one
PubChem CID59619729
Molecular FormulaC22H24BrN7O2
Molecular Weight498.39 g/mol
Exact Mass497.12
IUPAC Name8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one
SMILESCc1nn(CC(=O)N2CCN(C)CC2)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21
InChIInChI=1S/C22H24BrN7O2/c1-14-19(12-29(25-14)13-20(31)28-8-6-26(2)7-9-28)30-21-16-10-15(23)4-5-17(16)24-11-18(21)27(3)22(30)32/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyAGXBBCVBVCGBRE-UHFFFAOYSA-N
XLogP1.92
TPSA81.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one (CID 59619729) is 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one is Cc1nn(CC(=O)N2CCN(C)CC2)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21.
What is the InChIKey of 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is AGXBBCVBVCGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN7O2/c1-14-19(12-29(25-14)13-20(31)28-8-6-26(2)7-9-28)30-21-16-10-15(23)4-5-17(16)24-11-18(21)27(3)22(30)32/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one?
8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 498.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1-[3-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 59619729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).