tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride

C28H36ClN3O2S — CID 162329747

IUPACtert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(Sc4ccc(C(C)(C)C)cc4)cc23)CC1.Cl
InChIInChI=1S/C28H35N3O2S.ClH/c1-27(2,3)20-7-9-21(10-8-20)34-22-11-12-24-23(19-22)25(13-14-29-24)30-15-17-31(18-16-30)26(32)33-28(4,5)6;/h7-14,19H,15-18H2,1-6H3;1H
InChIKeyCNRACVIEHSVRJH-UHFFFAOYSA-N
MW514.14 g/mol
LogP7.16
Rot. Bonds3

About tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride

tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride (PubChem CID 162329747) has the molecular formula C28H36ClN3O2S and a molecular weight of 514.14 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride
PubChem CID162329747
Molecular FormulaC28H36ClN3O2S
Molecular Weight514.14 g/mol
Exact Mass513.22
IUPAC Nametert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(Sc4ccc(C(C)(C)C)cc4)cc23)CC1.Cl
InChIInChI=1S/C28H35N3O2S.ClH/c1-27(2,3)20-7-9-21(10-8-20)34-22-11-12-24-23(19-22)25(13-14-29-24)30-15-17-31(18-16-30)26(32)33-28(4,5)6;/h7-14,19H,15-18H2,1-6H3;1H
InChIKeyCNRACVIEHSVRJH-UHFFFAOYSA-N
XLogP7.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.14
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
CID 166110568
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
tert-butyl 4-(4-methyl-2-pyrimidin-2-ylsulfanylphenyl)piperazine-1-carboxylate
CID 141426246
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967
tert-butyl 8-(6-fluoro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041209
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl (3S)-3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate;sulfane
CID 167584254
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride (CID 162329747) is tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(Sc4ccc(C(C)(C)C)cc4)cc23)CC1.Cl.
What is the InChIKey of tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is CNRACVIEHSVRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S.ClH/c1-27(2,3)20-7-9-21(10-8-20)34-22-11-12-24-23(19-22)25(13-14-29-24)30-15-17-31(18-16-30)26(32)33-28(4,5)6;/h7-14,19H,15-18H2,1-6H3;1H.
What are the key properties of tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride?
tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 514.14 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-tert-butylphenyl)sulfanylquinolin-4-yl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 162329747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).