benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate

C23H31N7O3 — CID 122336449

IUPACbenzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCN1CCN(c2ccc(N3CCN(C(=O)CNC(=O)OCc4ccccc4)CC3)nn2)CC1
InChIInChI=1S/C23H31N7O3/c1-27-9-11-28(12-10-27)20-7-8-21(26-25-20)29-13-15-30(16-14-29)22(31)17-24-23(32)33-18-19-5-3-2-4-6-19/h2-8H,9-18H2,1H3,(H,24,32)
InChIKeyRETDSCIKDYHLRR-UHFFFAOYSA-N
MW453.55 g/mol
LogP0.80
Rot. Bonds6

About benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 122336449) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID122336449
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Namebenzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCN1CCN(c2ccc(N3CCN(C(=O)CNC(=O)OCc4ccccc4)CC3)nn2)CC1
InChIInChI=1S/C23H31N7O3/c1-27-9-11-28(12-10-27)20-7-8-21(26-25-20)29-13-15-30(16-14-29)22(31)17-24-23(32)33-18-19-5-3-2-4-6-19/h2-8H,9-18H2,1H3,(H,24,32)
InChIKeyRETDSCIKDYHLRR-UHFFFAOYSA-N
XLogP0.80
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122336159
benzyl N-[2-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122350841
1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122336438
benzyl N-[2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 122340862
benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748952
benzyl N-[2-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 122339805
benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748954
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053948
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253
2-(2-methoxyphenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122336416

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 122336449) is benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate is CN1CCN(c2ccc(N3CCN(C(=O)CNC(=O)OCc4ccccc4)CC3)nn2)CC1.
What is the InChIKey of benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is RETDSCIKDYHLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-27-9-11-28(12-10-27)20-7-8-21(26-25-20)29-13-15-30(16-14-29)22(31)17-24-23(32)33-18-19-5-3-2-4-6-19/h2-8H,9-18H2,1H3,(H,24,32).
What are the key properties of benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 453.55 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 122336449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).