1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone

C32H34N8O — CID 150244708

IUPAC1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(-c4cnc5cc(-c6ccc(N7CCNCC7)cc6)c(C)nn45)ccnc3c2)CC1
InChIInChI=1S/C32H34N8O/c1-22-29(24-3-5-25(6-4-24)38-13-11-33-12-14-38)20-32-35-21-31(40(32)36-22)28-9-10-34-30-19-26(7-8-27(28)30)39-17-15-37(16-18-39)23(2)41/h3-10,19-21,33H,11-18H2,1-2H3
InChIKeyFYGOZHQWXDECIJ-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.00
Rot. Bonds4

About 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone

1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone (PubChem CID 150244708) has the molecular formula C32H34N8O and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone
PubChem CID150244708
Molecular FormulaC32H34N8O
Molecular Weight546.68 g/mol
Exact Mass546.29
IUPAC Name1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(-c4cnc5cc(-c6ccc(N7CCNCC7)cc6)c(C)nn45)ccnc3c2)CC1
InChIInChI=1S/C32H34N8O/c1-22-29(24-3-5-25(6-4-24)38-13-11-33-12-14-38)20-32-35-21-31(40(32)36-22)28-9-10-34-30-19-26(7-8-27(28)30)39-17-15-37(16-18-39)23(2)41/h3-10,19-21,33H,11-18H2,1-2H3
InChIKeyFYGOZHQWXDECIJ-UHFFFAOYSA-N
XLogP4.00
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone (CID 150244708) is 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc3c(-c4cnc5cc(-c6ccc(N7CCNCC7)cc6)c(C)nn45)ccnc3c2)CC1.
What is the InChIKey of 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone?
The InChIKey is FYGOZHQWXDECIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O/c1-22-29(24-3-5-25(6-4-24)38-13-11-33-12-14-38)20-32-35-21-31(40(32)36-22)28-9-10-34-30-19-26(7-8-27(28)30)39-17-15-37(16-18-39)23(2)41/h3-10,19-21,33H,11-18H2,1-2H3.
What are the key properties of 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone?
1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone has a molecular weight of 546.68 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-methyl-7-(4-piperazin-1-ylphenyl)imidazo[1,2-b]pyridazin-3-yl]quinolin-7-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 150244708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).