tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C26H38N4O5 — CID 145045384

About tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 145045384) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
• PubChem CID: 145045384
• Molecular Formula: C26H38N4O5
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.28
• IUPAC Name: tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
• SMILES: CC.COc1cc(C=O)c(OCC2=C(c3ccnn3C(C)C)CN(C(=O)OC(C)(C)C)CC2)cn1
• InChI: InChI=1S/C24H32N4O5.C2H6/c1-16(2)28-20(7-9-26-28)19-13-27(23(30)33-24(3,4)5)10-8-17(19)15-32-21-12-25-22(31-6)11-18(21)14-29;1-2/h7,9,11-12,14,16H,8,10,13,15H2,1-6H3;1-2H3
• InChIKey: HVVWHGGEGMFDJX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 145045384) is tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is CC.COc1cc(C=O)c(OCC2=C(c3ccnn3C(C)C)CN(C(=O)OC(C)(C)C)CC2)cn1.

What is the InChIKey of tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?

The InChIKey is HVVWHGGEGMFDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5.C2H6/c1-16(2)28-20(7-9-26-28)19-13-27(23(30)33-24(3,4)5)10-8-17(19)15-32-21-12-25-22(31-6)11-18(21)14-29;1-2/h7,9,11-12,14,16H,8,10,13,15H2,1-6H3;1-2H3.

What are the key properties of tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?

tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 486.61 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 145045384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).