tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate

C21H26ClN5O3 — CID 166485552

IUPACtert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccc(N4CCNC4=O)cc3cc2Cl)CC1
InChIInChI=1S/C21H26ClN5O3/c1-21(2,3)30-20(29)26-10-8-25(9-11-26)18-16(22)13-14-12-15(4-5-17(14)24-18)27-7-6-23-19(27)28/h4-5,12-13H,6-11H2,1-3H3,(H,23,28)
InChIKeyRPCGSMWXRPEFJH-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate (PubChem CID 166485552) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate
PubChem CID166485552
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Nametert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3ccc(N4CCNC4=O)cc3cc2Cl)CC1
InChIInChI=1S/C21H26ClN5O3/c1-21(2,3)30-20(29)26-10-8-25(9-11-26)18-16(22)13-14-12-15(4-5-17(14)24-18)27-7-6-23-19(27)28/h4-5,12-13H,6-11H2,1-3H3,(H,23,28)
InChIKeyRPCGSMWXRPEFJH-UHFFFAOYSA-N
XLogP3.47
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
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tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate
CID 166485621
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CID 46901209
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
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tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
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tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate (CID 166485552) is tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3ccc(N4CCNC4=O)cc3cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is RPCGSMWXRPEFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-21(2,3)30-20(29)26-10-8-25(9-11-26)18-16(22)13-14-12-15(4-5-17(14)24-18)27-7-6-23-19(27)28/h4-5,12-13H,6-11H2,1-3H3,(H,23,28).
What are the key properties of tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166485552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).