tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate

C28H35N5O4 — CID 169270924

About tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate

tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate (PubChem CID 169270924) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
• PubChem CID: 169270924
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
• SMILES: CC(C)Oc1cc(CN2CCN(c3ccc(C(=O)OC(C)(C)C)nn3)CC2)cc(-c2cncc(O)c2)c1
• InChI: InChI=1S/C28H35N5O4/c1-19(2)36-24-13-20(12-21(15-24)22-14-23(34)17-29-16-22)18-32-8-10-33(11-9-32)26-7-6-25(30-31-26)27(35)37-28(3,4)5/h6-7,12-17,19,34H,8-11,18H2,1-5H3
• InChIKey: KSGYKBSINNKPCT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate?

The IUPAC name of tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate (CID 169270924) is tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate is CC(C)Oc1cc(CN2CCN(c3ccc(C(=O)OC(C)(C)C)nn3)CC2)cc(-c2cncc(O)c2)c1.

What is the InChIKey of tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate?

The InChIKey is KSGYKBSINNKPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-19(2)36-24-13-20(12-21(15-24)22-14-23(34)17-29-16-22)18-32-8-10-33(11-9-32)26-7-6-25(30-31-26)27(35)37-28(3,4)5/h6-7,12-17,19,34H,8-11,18H2,1-5H3.

What are the key properties of tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate?

tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 169270924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).