4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide

C28H33N5O3 — CID 73351902

IUPAC4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide
SMILESCCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccccc4)ccc3=O)c2)CC1
InChIInChI=1S/C28H33N5O3/c1-3-31(4-2)27(35)23-15-17-32(18-16-23)28(36)29-24-12-8-9-21(19-24)20-33-26(34)14-13-25(30-33)22-10-6-5-7-11-22/h5-14,19,23H,3-4,15-18,20H2,1-2H3,(H,29,36)
InChIKeyNFPYJBBTAYEVLC-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.07
Rot. Bonds7

About 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide

4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide (PubChem CID 73351902) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide
PubChem CID73351902
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide
SMILESCCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccccc4)ccc3=O)c2)CC1
InChIInChI=1S/C28H33N5O3/c1-3-31(4-2)27(35)23-15-17-32(18-16-23)28(36)29-24-12-8-9-21(19-24)20-33-26(34)14-13-25(30-33)22-10-6-5-7-11-22/h5-14,19,23H,3-4,15-18,20H2,1-2H3,(H,29,36)
InChIKeyNFPYJBBTAYEVLC-UHFFFAOYSA-N
XLogP4.07
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide?
The IUPAC name of 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide (CID 73351902) is 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide is CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccccc4)ccc3=O)c2)CC1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide?
The InChIKey is NFPYJBBTAYEVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-3-31(4-2)27(35)23-15-17-32(18-16-23)28(36)29-24-12-8-9-21(19-24)20-33-26(34)14-13-25(30-33)22-10-6-5-7-11-22/h5-14,19,23H,3-4,15-18,20H2,1-2H3,(H,29,36).
What are the key properties of 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide?
4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]piperidine-1,4-dicarboxamide is sourced from PubChem (CID 73351902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).