tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate

C30H35N3O3 — CID 86684797

IUPACtert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(CC(=O)c1ccnnc1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H35N3O3/c1-21-7-5-6-8-26(21)27(19-28(34)25-13-16-31-32-20-25)24-11-9-22(10-12-24)23-14-17-33(18-15-23)29(35)36-30(2,3)4/h5-13,16,20,23,27H,14-15,17-19H2,1-4H3
InChIKeyXDIHOFLERZOPMR-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate (PubChem CID 86684797) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate
PubChem CID86684797
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Nametert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(CC(=O)c1ccnnc1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H35N3O3/c1-21-7-5-6-8-26(21)27(19-28(34)25-13-16-31-32-20-25)24-11-9-22(10-12-24)23-14-17-33(18-15-23)29(35)36-30(2,3)4/h5-13,16,20,23,27H,14-15,17-19H2,1-4H3
InChIKeyXDIHOFLERZOPMR-UHFFFAOYSA-N
XLogP6.30
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate
CID 123267346
tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate
CID 123979724
3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
CID 66668660
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-[3-(2,4-dimethylphenyl)-3-(3-methyl-2-pyridinyl)propyl]piperidine-1-carboxylate;methane
CID 142119286
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-(3-methyl-2-pyridin-2-ylphenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate (CID 86684797) is tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate is Cc1ccccc1C(CC(=O)c1ccnnc1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate?
The InChIKey is XDIHOFLERZOPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-21-7-5-6-8-26(21)27(19-28(34)25-13-16-31-32-20-25)24-11-9-22(10-12-24)23-14-17-33(18-15-23)29(35)36-30(2,3)4/h5-13,16,20,23,27H,14-15,17-19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86684797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).