N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide

C30H47ClN4O2Si — CID 68808571

IUPACN-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide
SMILESCC(C)(C)[Si](C)(C)OCCN[C@H]1CCCN(c2ccc3c(NC(=O)CC4CCCCC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C30H47ClN4O2Si/c1-30(2,3)38(4,5)37-19-17-32-23-12-9-18-35(21-23)27-16-13-24-26(33-27)15-14-25(31)29(24)34-28(36)20-22-10-7-6-8-11-22/h13-16,22-23,32H,6-12,17-21H2,1-5H3,(H,34,36)/t23-/m0/s1
InChIKeyOQRGSTXNYNLERN-QHCPKHFHSA-N
MW559.27 g/mol
LogP7.38
Rot. Bonds9

About N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide

N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide (PubChem CID 68808571) has the molecular formula C30H47ClN4O2Si and a molecular weight of 559.27 g/mol. Its IUPAC name is N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide
PubChem CID68808571
Molecular FormulaC30H47ClN4O2Si
Molecular Weight559.27 g/mol
Exact Mass558.32
IUPAC NameN-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide
SMILESCC(C)(C)[Si](C)(C)OCCN[C@H]1CCCN(c2ccc3c(NC(=O)CC4CCCCC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C30H47ClN4O2Si/c1-30(2,3)38(4,5)37-19-17-32-23-12-9-18-35(21-23)27-16-13-24-26(33-27)15-14-25(31)29(24)34-28(36)20-22-10-7-6-8-11-22/h13-16,22-23,32H,6-12,17-21H2,1-5H3,(H,34,36)/t23-/m0/s1
InChIKeyOQRGSTXNYNLERN-QHCPKHFHSA-N
XLogP7.38
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.27
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-2-piperidin-1-ylquinolin-5-yl)-2-cyclohexylacetamide
CID 142972253
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide
CID 11222925
N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide
CID 11167049
6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride
CID 68809668
N-[6-chloro-2-[3-(3-hydroxypropylamino)propyl]quinolin-5-yl]-2-cyclohexylacetamide
CID 11750436
2-(4-chloroanilino)-N-[6-chloro-2-(3-hydroxypyrrolidin-1-yl)quinolin-5-yl]acetamide
CID 74382249
N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
CID 142972259
N-[6-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-5-yl]-2-(4-fluoroanilino)acetamide
CID 24995088
ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate
CID 68809358
2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride
CID 69073345
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
2-cyclopentyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]acetamide
CID 122318482

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide?
The IUPAC name of N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide (CID 68808571) is N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide?
The canonical SMILES for N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide is CC(C)(C)[Si](C)(C)OCCN[C@H]1CCCN(c2ccc3c(NC(=O)CC4CCCCC4)c(Cl)ccc3n2)C1.
What is the InChIKey of N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide?
The InChIKey is OQRGSTXNYNLERN-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H47ClN4O2Si/c1-30(2,3)38(4,5)37-19-17-32-23-12-9-18-35(21-23)27-16-13-24-26(33-27)15-14-25(31)29(24)34-28(36)20-22-10-7-6-8-11-22/h13-16,22-23,32H,6-12,17-21H2,1-5H3,(H,34,36)/t23-/m0/s1.
What are the key properties of N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide?
N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide has a molecular weight of 559.27 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide is sourced from PubChem (CID 68808571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).