tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate

C35H45N5O6 — CID 170309429

About tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate (PubChem CID 170309429) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate
• PubChem CID: 170309429
• Molecular Formula: C35H45N5O6
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.34
• IUPAC Name: tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate
• SMILES: C#CC(=O)N1CCOCC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)c1cccnc1
• InChI: InChI=1S/C35H45N5O6/c1-8-29(41)39-20-21-45-23-28(39)32(43)40(27-13-11-25(12-14-27)34(2,3)4)30(24-10-9-17-36-22-24)31(42)37-26-15-18-38(19-16-26)33(44)46-35(5,6)7/h1,9-14,17,22,26,28,30H,15-16,18-21,23H2,2-7H3,(H,37,42)
• InChIKey: DNOUEFPKJMCFDI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate (CID 170309429) is tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate is C#CC(=O)N1CCOCC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)c1cccnc1.

What is the InChIKey of tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate?

The InChIKey is DNOUEFPKJMCFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-8-29(41)39-20-21-45-23-28(39)32(43)40(27-13-11-25(12-14-27)34(2,3)4)30(24-10-9-17-36-22-24)31(42)37-26-15-18-38(19-16-26)33(44)46-35(5,6)7/h1,9-14,17,22,26,28,30H,15-16,18-21,23H2,2-7H3,(H,37,42).

What are the key properties of tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate has a molecular weight of 631.77 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-(4-tert-butyl-N-(4-prop-2-ynoylmorpholine-3-carbonyl)anilino)-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 170309429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).