tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate

C21H27ClN4O2 — CID 21101946

IUPACtert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(NC3CC3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H27ClN4O2/c1-21(2,3)28-20(27)26-10-8-25(9-11-26)18-13-19(23-15-5-6-15)24-17-12-14(22)4-7-16(17)18/h4,7,12-13,15H,5-6,8-11H2,1-3H3,(H,23,24)
InChIKeyXHKZMWBSVSVSPQ-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 21101946) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate
PubChem CID21101946
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Nametert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(NC3CC3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H27ClN4O2/c1-21(2,3)28-20(27)26-10-8-25(9-11-26)18-13-19(23-15-5-6-15)24-17-12-14(22)4-7-16(17)18/h4,7,12-13,15H,5-6,8-11H2,1-3H3,(H,23,24)
InChIKeyXHKZMWBSVSVSPQ-UHFFFAOYSA-N
XLogP4.52
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate
CID 21101944
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 21101709
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502
4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 21101777
4-[(7-chloroquinolin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 122059980
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate
CID 10508159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate (CID 21101946) is tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(NC3CC3)nc3cc(Cl)ccc23)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is XHKZMWBSVSVSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-21(2,3)28-20(27)26-10-8-25(9-11-26)18-13-19(23-15-5-6-15)24-17-12-14(22)4-7-16(17)18/h4,7,12-13,15H,5-6,8-11H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 402.93 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 21101946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).