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

C30H29ClN6O3 — CID 25209357

IUPAC3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide
SMILESCc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C30H29ClN6O3/c1-19-24(18-37-30(40)27(31)26(17-34-37)36-14-12-33-13-15-36)6-3-7-25(19)35-29(39)21-10-8-20(9-11-21)22-4-2-5-23(16-22)28(32)38/h2-11,16-17,33H,12-15,18H2,1H3,(H2,32,38)(H,35,39)
InChIKeyBOUOJMVWXKOEJX-UHFFFAOYSA-N
MW557.05 g/mol
LogP3.68
Rot. Bonds7

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

3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide (PubChem CID 25209357) has the molecular formula C30H29ClN6O3 and a molecular weight of 557.05 g/mol. Its IUPAC name is 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide
PubChem CID25209357
Molecular FormulaC30H29ClN6O3
Molecular Weight557.05 g/mol
Exact Mass556.20
IUPAC Name3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide
SMILESCc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C30H29ClN6O3/c1-19-24(18-37-30(40)27(31)26(17-34-37)36-14-12-33-13-15-36)6-3-7-25(19)35-29(39)21-10-8-20(9-11-21)22-4-2-5-23(16-22)28(32)38/h2-11,16-17,33H,12-15,18H2,1H3,(H2,32,38)(H,35,39)
InChIKeyBOUOJMVWXKOEJX-UHFFFAOYSA-N
XLogP3.68
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide (CID 25209357) is 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide is Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide?
The InChIKey is BOUOJMVWXKOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O3/c1-19-24(18-37-30(40)27(31)26(17-34-37)36-14-12-33-13-15-36)6-3-7-25(19)35-29(39)21-10-8-20(9-11-21)22-4-2-5-23(16-22)28(32)38/h2-11,16-17,33H,12-15,18H2,1H3,(H2,32,38)(H,35,39).
What are the key properties of 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide?
3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide has a molecular weight of 557.05 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 25209357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).