tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate

C18H25N3O2 — CID 89499905

IUPACtert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2CCN=C3)CC1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-13-19-8-7-15(14)16/h4-6,13H,7-12H2,1-3H3
InChIKeyDSIKKMPOYRVSSV-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.72
Rot. Bonds1

About tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate

tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate (PubChem CID 89499905) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate
PubChem CID89499905
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2CCN=C3)CC1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-13-19-8-7-15(14)16/h4-6,13H,7-12H2,1-3H3
InChIKeyDSIKKMPOYRVSSV-UHFFFAOYSA-N
XLogP2.72
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate (CID 89499905) is tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2CCN=C3)CC1.
What is the InChIKey of tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate?
The InChIKey is DSIKKMPOYRVSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-13-19-8-7-15(14)16/h4-6,13H,7-12H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 89499905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).