tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate

C18H25N3O3 — CID 10735270

IUPACtert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(=O)NCC3)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-10-8-20(9-11-21)14-5-4-13-6-7-19-16(22)15(13)12-14/h4-5,12H,6-11H2,1-3H3,(H,19,22)
InChIKeyXEEATKGUPCWGEI-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate

tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate (PubChem CID 10735270) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
PubChem CID10735270
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(=O)NCC3)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-10-8-20(9-11-21)14-5-4-13-6-7-19-16(22)15(13)12-14/h4-5,12H,6-11H2,1-3H3,(H,19,22)
InChIKeyXEEATKGUPCWGEI-UHFFFAOYSA-N
XLogP2.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
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tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
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CID 178158418
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
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tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate (CID 10735270) is tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(=O)NCC3)CC1.
What is the InChIKey of tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate?
The InChIKey is XEEATKGUPCWGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-10-8-20(9-11-21)14-5-4-13-6-7-19-16(22)15(13)12-14/h4-5,12H,6-11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 10735270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).