ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate

C32H37N5O4 — CID 175271992

About ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate

ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate (PubChem CID 175271992) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate
• PubChem CID: 175271992
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate
• SMILES: CCOC(=O)COc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C)c4ccccc4c3=O)C2)cn1
• InChI: InChI=1S/C32H37N5O4/c1-4-40-31(38)22-41-30-12-11-26(17-34-30)36-15-7-8-27(21-36)37(18-24-13-14-33-23(2)16-24)20-25-19-35(3)29-10-6-5-9-28(29)32(25)39/h5-6,9-14,16-17,19,27H,4,7-8,15,18,20-22H2,1-3H3/t27-/m0/s1
• InChIKey: QSHWMINBRUGVIQ-MHZLTWQESA-N
• XLogP: 4.25
• TPSA: 89.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate?

The IUPAC name of ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate (CID 175271992) is ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate?

The canonical SMILES for ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate is CCOC(=O)COc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C)c4ccccc4c3=O)C2)cn1.

What is the InChIKey of ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate?

The InChIKey is QSHWMINBRUGVIQ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H37N5O4/c1-4-40-31(38)22-41-30-12-11-26(17-34-30)36-15-7-8-27(21-36)37(18-24-13-14-33-23(2)16-24)20-25-19-35(3)29-10-6-5-9-28(29)32(25)39/h5-6,9-14,16-17,19,27H,4,7-8,15,18,20-22H2,1-3H3/t27-/m0/s1.

What are the key properties of ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate?

ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate has a molecular weight of 555.68 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(3S)-3-[(1-methyl-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 175271992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).