prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

C30H28N6O4S — CID 88972875

About prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 88972875) has the molecular formula C30H28N6O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 88972875
• Molecular Formula: C30H28N6O4S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.19
• IUPAC Name: prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: C=C(C)OC(=O)N1CCC(COc2cnc(-c3csc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
• InChI: InChI=1S/C30H28N6O4S/c1-20(2)40-30(38)35-10-8-21(9-11-35)18-39-25-15-32-29(33-16-25)24-13-26(41-19-24)17-36-28(37)7-6-27(34-36)23-5-3-4-22(12-23)14-31/h3-7,12-13,15-16,19,21H,1,8-11,17-18H2,2H3
• InChIKey: DYEXPJZHDXUOQQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 123.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (CID 88972875) is prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is C=C(C)OC(=O)N1CCC(COc2cnc(-c3csc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.

What is the InChIKey of prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is DYEXPJZHDXUOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O4S/c1-20(2)40-30(38)35-10-8-21(9-11-35)18-39-25-15-32-29(33-16-25)24-13-26(41-19-24)17-36-28(37)7-6-27(34-36)23-5-3-4-22(12-23)14-31/h3-7,12-13,15-16,19,21H,1,8-11,17-18H2,2H3.

What are the key properties of prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?

prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 568.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl 4-[[2-[5-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]thiophen-3-yl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 88972875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).