ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate

C27H29N5O4S — CID 148586404

About ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate

ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 148586404) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 148586404
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C(=O)OCC)CC4)cc3)C2=S)cc1C
• InChI: InChI=1S/C27H29N5O4S/c1-4-35-26(34)30-14-10-22(11-15-30)36-21-8-6-19(7-9-21)32-25(37)31(24(33)27(32)12-5-13-27)20-16-18(2)23(28-3)29-17-20/h6-9,16-17,22H,4-5,10-15H2,1-2H3
• InChIKey: MZTYYMOTLOUXPL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 79.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate (CID 148586404) is ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C(=O)OCC)CC4)cc3)C2=S)cc1C.

What is the InChIKey of ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate?

The InChIKey is MZTYYMOTLOUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-4-35-26(34)30-14-10-22(11-15-30)36-21-8-6-19(7-9-21)32-25(37)31(24(33)27(32)12-5-13-27)20-16-18(2)23(28-3)29-17-20/h6-9,16-17,22H,4-5,10-15H2,1-2H3.

What are the key properties of ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate?

ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 148586404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).