tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C31H46N4O4 — CID 59822474

About tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 59822474) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 59822474
• Molecular Formula: C31H46N4O4
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.35
• IUPAC Name: tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: Cc1cccc2c1cc(C(=O)NCC1CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC1)c(=O)n2C(C)C
• InChI: InChI=1S/C31H46N4O4/c1-21(2)35-27-9-7-8-22(3)25(27)18-26(29(35)37)28(36)32-19-23-10-14-33(15-11-23)20-24-12-16-34(17-13-24)30(38)39-31(4,5)6/h7-9,18,21,23-24H,10-17,19-20H2,1-6H3,(H,32,36)
• InChIKey: ALTLRNQJOBNWMX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 59822474) is tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is Cc1cccc2c1cc(C(=O)NCC1CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC1)c(=O)n2C(C)C.

What is the InChIKey of tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is ALTLRNQJOBNWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4/c1-21(2)35-27-9-7-8-22(3)25(27)18-26(29(35)37)28(36)32-19-23-10-14-33(15-11-23)20-24-12-16-34(17-13-24)30(38)39-31(4,5)6/h7-9,18,21,23-24H,10-17,19-20H2,1-6H3,(H,32,36).

What are the key properties of tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 538.73 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[(5-methyl-2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59822474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).