tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate

C27H31N3O4 — CID 90025783

IUPACtert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccccc2Oc2ccccc2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1=O
InChIInChI=1S/C27H31N3O4/c1-27(2,3)34-26(32)30-16-14-19(15-17-30)22-18-24(31)29(4)28-25(22)21-12-8-9-13-23(21)33-20-10-6-5-7-11-20/h5-13,18-19H,14-17H2,1-4H3
InChIKeyFRLALQIGZYFYBL-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate (PubChem CID 90025783) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate
PubChem CID90025783
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nametert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccccc2Oc2ccccc2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1=O
InChIInChI=1S/C27H31N3O4/c1-27(2,3)34-26(32)30-16-14-19(15-17-30)22-18-24(31)29(4)28-25(22)21-12-8-9-13-23(21)33-20-10-6-5-7-11-20/h5-13,18-19H,14-17H2,1-4H3
InChIKeyFRLALQIGZYFYBL-UHFFFAOYSA-N
XLogP5.35
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
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tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
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CID 118483512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate (CID 90025783) is tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate is Cn1nc(-c2ccccc2Oc2ccccc2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1=O.
What is the InChIKey of tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate?
The InChIKey is FRLALQIGZYFYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2,3)34-26(32)30-16-14-19(15-17-30)22-18-24(31)29(4)28-25(22)21-12-8-9-13-23(21)33-20-10-6-5-7-11-20/h5-13,18-19H,14-17H2,1-4H3.
What are the key properties of tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90025783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).