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

C18H25N3O3 — CID 109000030

IUPACethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H25N3O3/c1-2-24-18(23)21-11-9-20(10-12-21)17(22)14-19-8-7-15-5-3-4-6-16(15)13-19/h3-6H,2,7-14H2,1H3
InChIKeyWHCHQRXFUQAWJT-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.35
Rot. Bonds3

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

ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 109000030) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID109000030
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nameethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C18H25N3O3/c1-2-24-18(23)21-11-9-20(10-12-21)17(22)14-19-8-7-15-5-3-4-6-16(15)13-19/h3-6H,2,7-14H2,1H3
InChIKeyWHCHQRXFUQAWJT-UHFFFAOYSA-N
XLogP1.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 4-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)acetyl]piperazine-1-carboxylate
CID 71875284
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
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-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 71892135
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 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
CID 103484454
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate (CID 109000030) is ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is WHCHQRXFUQAWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-24-18(23)21-11-9-20(10-12-21)17(22)14-19-8-7-15-5-3-4-6-16(15)13-19/h3-6H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 1.35, 3 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)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 109000030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).