N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide

C29H28ClN5O2 — CID 44581974

IUPACN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide
SMILESCc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28ClN5O2/c1-20-24(19-35-29(37)27(30)26(18-32-35)34-16-14-31-15-17-34)8-5-9-25(20)33-28(36)23-12-10-22(11-13-23)21-6-3-2-4-7-21/h2-13,18,31H,14-17,19H2,1H3,(H,33,36)
InChIKeyOZAJLQLEAWUZSC-UHFFFAOYSA-N
MW514.03 g/mol
LogP4.58
Rot. Bonds6

About N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide

N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide (PubChem CID 44581974) has the molecular formula C29H28ClN5O2 and a molecular weight of 514.03 g/mol. Its IUPAC name is N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide
PubChem CID44581974
Molecular FormulaC29H28ClN5O2
Molecular Weight514.03 g/mol
Exact Mass513.19
IUPAC NameN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide
SMILESCc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28ClN5O2/c1-20-24(19-35-29(37)27(30)26(18-32-35)34-16-14-31-15-17-34)8-5-9-25(20)33-28(36)23-12-10-22(11-13-23)21-6-3-2-4-7-21/h2-13,18,31H,14-17,19H2,1H3,(H,33,36)
InChIKeyOZAJLQLEAWUZSC-UHFFFAOYSA-N
XLogP4.58
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide?
The IUPAC name of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide (CID 44581974) is N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide?
The canonical SMILES for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide is Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide?
The InChIKey is OZAJLQLEAWUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2/c1-20-24(19-35-29(37)27(30)26(18-32-35)34-16-14-31-15-17-34)8-5-9-25(20)33-28(36)23-12-10-22(11-13-23)21-6-3-2-4-7-21/h2-13,18,31H,14-17,19H2,1H3,(H,33,36).
What are the key properties of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide?
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide has a molecular weight of 514.03 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide is sourced from PubChem (CID 44581974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).