tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate

C23H28ClN3O2S — CID 155515167

IUPACtert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)CC1
InChIInChI=1S/C23H28ClN3O2S/c1-23(2,3)29-22(28)27-12-10-26(11-13-27)15-16-6-8-18-17(21(16)24)7-9-19(25-18)20-5-4-14-30-20/h4-5,7,9,14H,6,8,10-13,15H2,1-3H3
InChIKeyPVOXUJMYHRRNLC-UHFFFAOYSA-N
MW446.02 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate (PubChem CID 155515167) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate
PubChem CID155515167
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Nametert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)CC1
InChIInChI=1S/C23H28ClN3O2S/c1-23(2,3)29-22(28)27-12-10-26(11-13-27)15-16-6-8-18-17(21(16)24)7-9-19(25-18)20-5-4-14-30-20/h4-5,7,9,14H,6,8,10-13,15H2,1-3H3
InChIKeyPVOXUJMYHRRNLC-UHFFFAOYSA-N
XLogP5.26
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.02
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903563
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 68777852
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
CID 46532994
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
tert-butyl 4-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 31122199
tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55867182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate (CID 155515167) is tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)CC1.
What is the InChIKey of tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate?
The InChIKey is PVOXUJMYHRRNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-23(2,3)29-22(28)27-12-10-26(11-13-27)15-16-6-8-18-17(21(16)24)7-9-19(25-18)20-5-4-14-30-20/h4-5,7,9,14H,6,8,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate has a molecular weight of 446.02 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-2-thiophen-2-yl-7,8-dihydroquinolin-6-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155515167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).