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

C26H31ClN4O2 — CID 166485621

IUPACtert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate
SMILESCNCc1cccc(-c2ccc3nc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)cc3c2)c1
InChIInChI=1S/C26H31ClN4O2/c1-26(2,3)33-25(32)31-12-10-30(11-13-31)24-22(27)16-21-15-20(8-9-23(21)29-24)19-7-5-6-18(14-19)17-28-4/h5-9,14-16,28H,10-13,17H2,1-4H3
InChIKeyVAOWRSIGEOMEHW-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.33
Rot. Bonds4

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

tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate (PubChem CID 166485621) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate
PubChem CID166485621
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Nametert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate
SMILESCNCc1cccc(-c2ccc3nc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)cc3c2)c1
InChIInChI=1S/C26H31ClN4O2/c1-26(2,3)33-25(32)31-12-10-30(11-13-31)24-22(27)16-21-15-20(8-9-23(21)29-24)19-7-5-6-18(14-19)17-28-4/h5-9,14-16,28H,10-13,17H2,1-4H3
InChIKeyVAOWRSIGEOMEHW-UHFFFAOYSA-N
XLogP5.33
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 166485355
tert-butyl 4-[3-chloro-6-(2-oxoimidazolidin-1-yl)quinolin-2-yl]piperazine-1-carboxylate
CID 166485552
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115650
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 175209676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate (CID 166485621) is tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate is CNCc1cccc(-c2ccc3nc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)cc3c2)c1.
What is the InChIKey of tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is VAOWRSIGEOMEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-26(2,3)33-25(32)31-12-10-30(11-13-31)24-22(27)16-21-15-20(8-9-23(21)29-24)19-7-5-6-18(14-19)17-28-4/h5-9,14-16,28H,10-13,17H2,1-4H3.
What are the key properties of tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 467.01 g/mol, XLogP of 5.33, 4 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-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166485621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).