tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate

C18H22ClN3O2 — CID 176901250

IUPACtert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc3cc(Cl)ccc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-15-5-4-14(19)12-13(15)6-7-20-16/h4-7,12H,8-11H2,1-3H3
InChIKeyFJPFCZGGUPBRGD-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.95
Rot. Bonds1

About tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate

tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate (PubChem CID 176901250) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
PubChem CID176901250
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nametert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc3cc(Cl)ccc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-15-5-4-14(19)12-13(15)6-7-20-16/h4-7,12H,8-11H2,1-3H3
InChIKeyFJPFCZGGUPBRGD-UHFFFAOYSA-N
XLogP3.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
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tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
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tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
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tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate (CID 176901250) is tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccc3cc(Cl)ccc23)CC1.
What is the InChIKey of tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate?
The InChIKey is FJPFCZGGUPBRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-15-5-4-14(19)12-13(15)6-7-20-16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate has a molecular weight of 347.85 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 176901250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).