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

C28H26ClN5O2 — CID 44581972

IUPACN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide
SMILESO=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H26ClN5O2/c29-26-25(33-15-13-30-14-16-33)18-31-34(28(26)36)19-20-5-4-8-24(17-20)32-27(35)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-12,17-18,30H,13-16,19H2,(H,32,35)
InChIKeyIIGRUZXPSNFKHF-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.27
Rot. Bonds6

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

N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide (PubChem CID 44581972) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide
PubChem CID44581972
Molecular FormulaC28H26ClN5O2
Molecular Weight500.00 g/mol
Exact Mass499.18
IUPAC NameN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide
SMILESO=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H26ClN5O2/c29-26-25(33-15-13-30-14-16-33)18-31-34(28(26)36)19-20-5-4-8-24(17-20)32-27(35)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-12,17-18,30H,13-16,19H2,(H,32,35)
InChIKeyIIGRUZXPSNFKHF-UHFFFAOYSA-N
XLogP4.27
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide
CID 44581974
N-[3-[1-[3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 57390739
N-[3-[1-[3-[1-oxo-4-(4-propan-2-ylphenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 57392548
N-[3-[1-[3-(1-oxo-4-phenylphthalazin-2-yl)propyl]piperidin-4-yl]phenyl]acetamide
CID 57401250
N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 57402226
N-[3-(4-Methyl-piperazine-1-carbonyl)-phenyl]-2-(6-oxo-3-p-tolyl-6H-pyridazin-1-yl)-acetamide
CID 652437
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide
CID 25208895
N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide
CID 25209050
3-[4-[[3-[(5-Chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide
CID 25209357
2-(2-(4-phenylpiperazin-1-yl)ethyl)-4-p-tolylphthalazin-1(2H)-one
CID 44410913
N-[4-[[3-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 44536545
N-[5-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-phenylbenzamide
CID 44581973

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide?
The IUPAC name of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide (CID 44581972) is N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide is O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide?
The InChIKey is IIGRUZXPSNFKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c29-26-25(33-15-13-30-14-16-33)18-31-34(28(26)36)19-20-5-4-8-24(17-20)32-27(35)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-12,17-18,30H,13-16,19H2,(H,32,35).
What are the key properties of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide?
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide has a molecular weight of 500.00 g/mol, XLogP of 4.27, 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]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 44581972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).