4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid

C32H32N6O4 — CID 146970637

IUPAC4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid
SMILESCc1nn2c(-c3ccnc4cc(C(=O)O)ccc34)cnc2cc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C32H32N6O4/c1-20-26(21-5-8-23(9-6-21)36-13-15-37(16-14-36)31(41)42-32(2,3)4)18-29-34-19-28(38(29)35-20)25-11-12-33-27-17-22(30(39)40)7-10-24(25)27/h5-12,17-19H,13-16H2,1-4H3,(H,39,40)
InChIKeyAMIXWLUMXHONIK-UHFFFAOYSA-N
MW564.65 g/mol
LogP5.68
Rot. Bonds4

About 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid

4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid (PubChem CID 146970637) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid
PubChem CID146970637
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Name4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid
SMILESCc1nn2c(-c3ccnc4cc(C(=O)O)ccc34)cnc2cc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C32H32N6O4/c1-20-26(21-5-8-23(9-6-21)36-13-15-37(16-14-36)31(41)42-32(2,3)4)18-29-34-19-28(38(29)35-20)25-11-12-33-27-17-22(30(39)40)7-10-24(25)27/h5-12,17-19H,13-16H2,1-4H3,(H,39,40)
InChIKeyAMIXWLUMXHONIK-UHFFFAOYSA-N
XLogP5.68
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid with MolForge

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Related Compounds

[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate
CID 68648101
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
4-[4-[6-methyl-3-(7-pyridin-4-ylquinolin-4-yl)imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]cyclohexan-1-ol
CID 146889195
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 170316305
tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 58857766
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
CID 138498080
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid?
The IUPAC name of 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid (CID 146970637) is 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid.
What is the SMILES notation for 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid?
The canonical SMILES for 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid is Cc1nn2c(-c3ccnc4cc(C(=O)O)ccc34)cnc2cc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid?
The InChIKey is AMIXWLUMXHONIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-20-26(21-5-8-23(9-6-21)36-13-15-37(16-14-36)31(41)42-32(2,3)4)18-29-34-19-28(38(29)35-20)25-11-12-33-27-17-22(30(39)40)7-10-24(25)27/h5-12,17-19H,13-16H2,1-4H3,(H,39,40).
What are the key properties of 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid?
4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid has a molecular weight of 564.65 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid is sourced from PubChem (CID 146970637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).