tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate

C33H37N5O7 — CID 10175426

About tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate (PubChem CID 10175426) has the molecular formula C33H37N5O7 and a molecular weight of 615.69 g/mol. Its IUPAC name is tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate
• PubChem CID: 10175426
• Molecular Formula: C33H37N5O7
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.27
• IUPAC Name: tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
• InChI: InChI=1S/C33H37N5O7/c1-20-17-22(25-7-5-6-8-26(25)35-20)18-44-24-11-9-21(10-12-24)27(39)34-19-33(28(40)36-30(42)37-29(33)41)23-13-15-38(16-14-23)31(43)45-32(2,3)4/h5-12,17,23H,13-16,18-19H2,1-4H3,(H,34,39)(H2,36,37,40,41,42)
• InChIKey: RKUJFFMHPNCFGS-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate (CID 10175426) is tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate is Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.

What is the InChIKey of tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate?

The InChIKey is RKUJFFMHPNCFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O7/c1-20-17-22(25-7-5-6-8-26(25)35-20)18-44-24-11-9-21(10-12-24)27(39)34-19-33(28(40)36-30(42)37-29(33)41)23-13-15-38(16-14-23)31(43)45-32(2,3)4/h5-12,17,23H,13-16,18-19H2,1-4H3,(H,34,39)(H2,36,37,40,41,42).

What are the key properties of tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate has a molecular weight of 615.69 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10175426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).