tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate

C23H33N3O3 — CID 139703753

IUPACtert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCc1ccc(C2=NN(CCC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)CC2)cc1
InChIInChI=1S/C23H33N3O3/c1-17-5-7-19(8-6-17)20-9-10-21(27)26(24-20)16-13-18-11-14-25(15-12-18)22(28)29-23(2,3)4/h5-8,18H,9-16H2,1-4H3
InChIKeyVPKNPZVAMVPIPZ-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 139703753) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID139703753
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nametert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCc1ccc(C2=NN(CCC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)CC2)cc1
InChIInChI=1S/C23H33N3O3/c1-17-5-7-19(8-6-17)20-9-10-21(27)26(24-20)16-13-18-11-14-25(15-12-18)22(28)29-23(2,3)4/h5-8,18H,9-16H2,1-4H3
InChIKeyVPKNPZVAMVPIPZ-UHFFFAOYSA-N
XLogP4.36
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Cyclohexyl-4-(4-methylbenzyl)-3-(p-tolyl)-1H-pyrazol-5(4H)-one
CID 164615011
3(2H)-Pyridazinone, 4,5-dihydro-4-methyl-2-(2-morpholinoethyl)-6-phenyl-, hydrochloride
CID 208811
6-(4-methylphenyl)-2-(1-piperidinylmethyl)-4,5-dihydro-3(2H)-pyridazinone
CID 4430496
3H-Pyrazol-3-one, 2,4-dihydro-5-phenyl-2-(1,2,5-trimethyl-4-piperidinyl)-
CID 3025439
3H-Pyrazol-3-one, 2,4-dihydro-5-phenyl-4-(phenylmethyl)-2-(1,2,5-trimethyl-4-piperidinyl)-
CID 3025440
2-methyl-6-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone
CID 45205478
6-(4-Ethylphenyl)-2-(piperidin-1-ylmethyl)-4,5-dihydropyridazin-3-one
CID 46703175
6-[4-(2-Methylpropyl)phenyl]-2-(piperidin-1-ylmethyl)-4,5-dihydropyridazin-3-one
CID 46703314
2-[(4-Methylpiperazin-1-yl)methyl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one
CID 46703315
Ethyl 3-[3-(4-ethylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanoate
CID 6624357
2-[2-(4-Methylpiperidin-1-yl)-2-oxoethyl]-6-phenyl-4,5-dihydropyridazin-3-one
CID 6624409
1-[3-[3-(4-Methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanoyl]piperidine-4-carboxamide
CID 6624436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate (CID 139703753) is tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate is Cc1ccc(C2=NN(CCC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is VPKNPZVAMVPIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17-5-7-19(8-6-17)20-9-10-21(27)26(24-20)16-13-18-11-14-25(15-12-18)22(28)29-23(2,3)4/h5-8,18H,9-16H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139703753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).