3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C33H48N4O5Si — CID 68926377

About 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 68926377) has the molecular formula C33H48N4O5Si and a molecular weight of 608.86 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• PubChem CID: 68926377
• Molecular Formula: C33H48N4O5Si
• Molecular Weight: 608.86 g/mol
• Exact Mass: 608.34
• IUPAC Name: 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• SMILES: COc1ccccc1CNC(=O)CCN1CCC(NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)CC1
• InChI: InChI=1S/C33H48N4O5Si/c1-33(2,3)43(5,6)42-29(25-11-13-27(38)32-26(25)12-14-31(40)36-32)22-34-24-15-18-37(19-16-24)20-17-30(39)35-21-23-9-7-8-10-28(23)41-4/h7-14,24,29,34,38H,15-22H2,1-6H3,(H,35,39)(H,36,40)/t29-/m1/s1
• InChIKey: LIHBXCJGKZGCKZ-GDLZYMKVSA-N
• XLogP: 5.07
• TPSA: 115.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.86
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The IUPAC name of 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 68926377) is 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCN1CCC(NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)CC1.

What is the InChIKey of 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

The InChIKey is LIHBXCJGKZGCKZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H48N4O5Si/c1-33(2,3)43(5,6)42-29(25-11-13-27(38)32-26(25)12-14-31(40)36-32)22-34-24-15-18-37(19-16-24)20-17-30(39)35-21-23-9-7-8-10-28(23)41-4/h7-14,24,29,34,38H,15-22H2,1-6H3,(H,35,39)(H,36,40)/t29-/m1/s1.

What are the key properties of 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?

3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 608.86 g/mol, XLogP of 5.07, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 68926377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).