tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate

C33H41N5O5 — CID 86684892

About tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate

tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate (PubChem CID 86684892) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate
• PubChem CID: 86684892
• Molecular Formula: C33H41N5O5
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.31
• IUPAC Name: tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(C=O)nc3)cc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)c2C)c(=O)[nH]1
• InChI: InChI=1S/C33H41N5O5/c1-20-14-21(2)36-31(41)28(20)18-35-30(40)27-15-24(23-8-9-25(19-39)34-17-23)16-29(22(27)3)37(7)26-10-12-38(13-11-26)32(42)43-33(4,5)6/h8-9,14-17,19,26H,10-13,18H2,1-7H3,(H,35,40)(H,36,41)
• InChIKey: STFAVFFWASBMMQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate (CID 86684892) is tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(C=O)nc3)cc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)c2C)c(=O)[nH]1.

What is the InChIKey of tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate?

The InChIKey is STFAVFFWASBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5/c1-20-14-21(2)36-31(41)28(20)18-35-30(40)27-15-24(23-8-9-25(19-39)34-17-23)16-29(22(27)3)37(7)26-10-12-38(13-11-26)32(42)43-33(4,5)6/h8-9,14-17,19,26H,10-13,18H2,1-7H3,(H,35,40)(H,36,41).

What are the key properties of tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate?

tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate has a molecular weight of 587.72 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 86684892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).