tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate

C30H40N4O6 — CID 66783656

About tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 66783656) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 66783656
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate
• SMILES: COc1ccc(N2CC3(CCN(c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)cc4)CC3)OCC2=O)cn1
• InChI: InChI=1S/C30H40N4O6/c1-29(2,3)40-28(36)33-15-11-25(12-16-33)39-24-8-5-22(6-9-24)32-17-13-30(14-18-32)21-34(27(35)20-38-30)23-7-10-26(37-4)31-19-23/h5-10,19,25H,11-18,20-21H2,1-4H3
• InChIKey: RLJRDLWHWBTNPU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 93.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate (CID 66783656) is tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate is COc1ccc(N2CC3(CCN(c4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)cc4)CC3)OCC2=O)cn1.

What is the InChIKey of tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate?

The InChIKey is RLJRDLWHWBTNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-29(2,3)40-28(36)33-15-11-25(12-16-33)39-24-8-5-22(6-9-24)32-17-13-30(14-18-32)21-34(27(35)20-38-30)23-7-10-26(37-4)31-19-23/h5-10,19,25H,11-18,20-21H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-(6-methoxy-3-pyridinyl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 66783656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).