tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate

C31H37N5O4 — CID 58344620

About tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate (PubChem CID 58344620) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate
• PubChem CID: 58344620
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC4NC3CCN(C(=O)OC(C)(C)C)CC3)no2)ccc1OC(C)C
• InChI: InChI=1S/C31H37N5O4/c1-19(2)38-27-13-10-20(18-26(27)32-6)29-34-28(35-40-29)24-9-7-8-23-22(24)11-12-25(23)33-21-14-16-36(17-15-21)30(37)39-31(3,4)5/h7-10,13,18-19,21,25,33H,11-12,14-17H2,1-5H3
• InChIKey: JKDMFZPXOXMEST-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 94.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate (CID 58344620) is tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC4NC3CCN(C(=O)OC(C)(C)C)CC3)no2)ccc1OC(C)C.

What is the InChIKey of tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate?

The InChIKey is JKDMFZPXOXMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-19(2)38-27-13-10-20(18-26(27)32-6)29-34-28(35-40-29)24-9-7-8-23-22(24)11-12-25(23)33-21-14-16-36(17-15-21)30(37)39-31(3,4)5/h7-10,13,18-19,21,25,33H,11-12,14-17H2,1-5H3.

What are the key properties of tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58344620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).