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-chlorophenyl)methyl]propanamide

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-chlorophenyl)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-chlorophenyl)methyl]propanamide (PubChem CID 68924181) has the molecular formula C32H45ClN4O4Si and a molecular weight of 613.28 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-chlorophenyl)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-chlorophenyl)methyl]propanamide
PubChem CID	68924181
Molecular Formula	C32H45ClN4O4Si
Molecular Weight	613.28 g/mol
Exact Mass	612.29
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-chlorophenyl)methyl]propanamide
SMILES	CC(C)(C)[Si](C)(C)O[C@H](CNC1CCN(CCC(=O)NCc2ccccc2Cl)CC1)c1ccc(O)c2[nH]c(=O)ccc12
InChI	InChI=1S/C32H45ClN4O4Si/c1-32(2,3)42(4,5)41-28(24-10-12-27(38)31-25(24)11-13-30(40)36-31)21-34-23-14-17-37(18-15-23)19-16-29(39)35-20-22-8-6-7-9-26(22)33/h6-13,23,28,34,38H,14-21H2,1-5H3,(H,35,39)(H,36,40)/t28-/m1/s1
InChIKey	NSJGRWZYUFCZFB-MUUNZHRXSA-N
XLogP	5.71
TPSA	106.69 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.28
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-chlorophenyl)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-chlorophenyl)methyl]propanamide (CID 68924181) 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-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methyl]propanamide is CC(C)(C)[Si](C)(C)O[C@H](CNC1CCN(CCC(=O)NCc2ccccc2Cl)CC1)c1ccc(O)c2[nH]c(=O)ccc12.

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-chlorophenyl)methyl]propanamide?

The InChIKey is NSJGRWZYUFCZFB-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H45ClN4O4Si/c1-32(2,3)42(4,5)41-28(24-10-12-27(38)31-25(24)11-13-30(40)36-31)21-34-23-14-17-37(18-15-23)19-16-29(39)35-20-22-8-6-7-9-26(22)33/h6-13,23,28,34,38H,14-21H2,1-5H3,(H,35,39)(H,36,40)/t28-/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-chlorophenyl)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-chlorophenyl)methyl]propanamide has a molecular weight of 613.28 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 68924181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).