tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate

C29H38N4O6 — CID 177052037

About tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 177052037) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 177052037
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(OCC#Cc3cccc(N4CCC(=O)NC4=O)c3)CC2)CC1
• InChI: InChI=1S/C29H38N4O6/c1-29(2,3)39-28(37)32-14-9-22(10-15-32)26(35)31-16-11-24(12-17-31)38-19-5-7-21-6-4-8-23(20-21)33-18-13-25(34)30-27(33)36/h4,6,8,20,22,24H,9-19H2,1-3H3,(H,30,34,36)
• InChIKey: IDNDZAZWGRHQPI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate (CID 177052037) is tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(OCC#Cc3cccc(N4CCC(=O)NC4=O)c3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is IDNDZAZWGRHQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-29(2,3)39-28(37)32-14-9-22(10-15-32)26(35)31-16-11-24(12-17-31)38-19-5-7-21-6-4-8-23(20-21)33-18-13-25(34)30-27(33)36/h4,6,8,20,22,24H,9-19H2,1-3H3,(H,30,34,36).

What are the key properties of tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 177052037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).