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

C31H33ClN6O2 — CID 25208895

IUPACN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide
SMILESCc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C31H33ClN6O2/c1-21-25(20-38-31(40)29(32)28(19-34-38)37-16-14-33-15-17-37)7-5-9-27(21)35-30(39)23-12-10-22(11-13-23)24-6-4-8-26(18-24)36(2)3/h4-13,18-19,33H,14-17,20H2,1-3H3,(H,35,39)
InChIKeyUPJMBFUQDSWRDV-UHFFFAOYSA-N
MW557.10 g/mol
LogP4.65
Rot. Bonds7

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

N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide (PubChem CID 25208895) has the molecular formula C31H33ClN6O2 and a molecular weight of 557.10 g/mol. Its IUPAC name is N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide
PubChem CID25208895
Molecular FormulaC31H33ClN6O2
Molecular Weight557.10 g/mol
Exact Mass556.24
IUPAC NameN-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide
SMILESCc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C31H33ClN6O2/c1-21-25(20-38-31(40)29(32)28(19-34-38)37-16-14-33-15-17-37)7-5-9-27(21)35-30(39)23-12-10-22(11-13-23)24-6-4-8-26(18-24)36(2)3/h4-13,18-19,33H,14-17,20H2,1-3H3,(H,35,39)
InChIKeyUPJMBFUQDSWRDV-UHFFFAOYSA-N
XLogP4.65
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[3-(dimethylamino)phenyl]benzamide?
The IUPAC name of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide (CID 25208895) is N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide.
What is the SMILES notation for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide?
The canonical SMILES for N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide is Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(N(C)C)c2)cc1.
What is the InChIKey of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide?
The InChIKey is UPJMBFUQDSWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O2/c1-21-25(20-38-31(40)29(32)28(19-34-38)37-16-14-33-15-17-37)7-5-9-27(21)35-30(39)23-12-10-22(11-13-23)24-6-4-8-26(18-24)36(2)3/h4-13,18-19,33H,14-17,20H2,1-3H3,(H,35,39).
What are the key properties of N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide?
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide has a molecular weight of 557.10 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(dimethylamino)phenyl]benzamide is sourced from PubChem (CID 25208895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).