tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H44N4O6 — CID 86717235

About tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 86717235) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 86717235
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: COc1ccc(C2=NN(C3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)CC3)C(=O)C(C)(C)C2)cc1OC
• InChI: InChI=1S/C33H44N4O6/c1-32(2,3)43-31(40)34-25(19-22-11-9-8-10-12-22)29(38)36-17-15-24(16-18-36)37-30(39)33(4,5)21-26(35-37)23-13-14-27(41-6)28(20-23)42-7/h8-14,20,24-25H,15-19,21H2,1-7H3,(H,34,40)/t25-/m0/s1
• InChIKey: LSBXJJYKSFWRSL-VWLOTQADSA-N
• XLogP: 4.79
• TPSA: 109.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 86717235) is tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1ccc(C2=NN(C3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)CC3)C(=O)C(C)(C)C2)cc1OC.

What is the InChIKey of tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is LSBXJJYKSFWRSL-VWLOTQADSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-32(2,3)43-31(40)34-25(19-22-11-9-8-10-12-22)29(38)36-17-15-24(16-18-36)37-30(39)33(4,5)21-26(35-37)23-13-14-27(41-6)28(20-23)42-7/h8-14,20,24-25H,15-19,21H2,1-7H3,(H,34,40)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 592.74 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 86717235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).