tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C30H44N6O3 — CID 139304373

About tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 139304373) has the molecular formula C30H44N6O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 139304373
• Molecular Formula: C30H44N6O3
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.35
• IUPAC Name: tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3CCN(C)CC3)cc2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H44N6O3/c1-6-30(14-19-36(20-15-30)28(38)39-29(2,3)4)34-24-11-16-32-27(37)25(24)26(31)33-23-9-7-21(8-10-23)22-12-17-35(5)18-13-22/h7-11,16,22H,6,12-15,17-20H2,1-5H3,(H2,31,33)(H2,32,34,37)
• InChIKey: PXLRLTKKIJPQMH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 116.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 139304373) is tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3CCN(C)CC3)cc2)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is PXLRLTKKIJPQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O3/c1-6-30(14-19-36(20-15-30)28(38)39-29(2,3)4)34-24-11-16-32-27(37)25(24)26(31)33-23-9-7-21(8-10-23)22-12-17-35(5)18-13-22/h7-11,16,22H,6,12-15,17-20H2,1-5H3,(H2,31,33)(H2,32,34,37).

What are the key properties of tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 536.72 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-ethyl-4-[[3-[N'-[4-(1-methylpiperidin-4-yl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139304373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).