ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate

C18H27N3O2 — CID 3049465

IUPACethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H27N3O2/c1-2-23-18(22)21-13-11-19(12-14-21)9-10-20-8-7-16-5-3-4-6-17(16)15-20/h3-6H,2,7-15H2,1H3
InChIKeyWFAYJDDACCYISM-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.82
Rot. Bonds4

About ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate

ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate (PubChem CID 3049465) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
PubChem CID3049465
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nameethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H27N3O2/c1-2-23-18(22)21-13-11-19(12-14-21)9-10-20-8-7-16-5-3-4-6-17(16)15-20/h3-6H,2,7-15H2,1H3
InChIKeyWFAYJDDACCYISM-UHFFFAOYSA-N
XLogP1.82
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate
CID 131854405
ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109121830
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate (CID 3049465) is ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCN2CCc3ccccc3C2)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is WFAYJDDACCYISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-23-18(22)21-13-11-19(12-14-21)9-10-20-8-7-16-5-3-4-6-17(16)15-20/h3-6H,2,7-15H2,1H3.
What are the key properties of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate?
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 3049465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).