N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide

C28H33ClN4O2 — CID 57390738

IUPACN-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c(C)c(C)c3=O)CC2)c1
InChIInChI=1S/C28H33ClN4O2/c1-19-20(2)28(35)33(31-27(19)23-8-10-25(29)11-9-23)15-5-14-32-16-12-22(13-17-32)24-6-4-7-26(18-24)30-21(3)34/h4,6-11,18,22H,5,12-17H2,1-3H3,(H,30,34)
InChIKeyHJBHPJMKFHURAF-UHFFFAOYSA-N
MW493.05 g/mol
LogP5.41
Rot. Bonds7

About N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57390738) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57390738
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC NameN-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c(C)c(C)c3=O)CC2)c1
InChIInChI=1S/C28H33ClN4O2/c1-19-20(2)28(35)33(31-27(19)23-8-10-25(29)11-9-23)15-5-14-32-16-12-22(13-17-32)24-6-4-7-26(18-24)30-21(3)34/h4,6-11,18,22H,5,12-17H2,1-3H3,(H,30,34)
InChIKeyHJBHPJMKFHURAF-UHFFFAOYSA-N
XLogP5.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57390738) is N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c(C)c(C)c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is HJBHPJMKFHURAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c1-19-20(2)28(35)33(31-27(19)23-8-10-25(29)11-9-23)15-5-14-32-16-12-22(13-17-32)24-6-4-7-26(18-24)30-21(3)34/h4,6-11,18,22H,5,12-17H2,1-3H3,(H,30,34).
What are the key properties of N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 493.05 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[3-(4-chlorophenyl)-4,5-dimethyl-6-oxopyridazin-1-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57390738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).