ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate

C21H25N5O3 — CID 109121830

IUPACethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)nn2)CC1
InChIInChI=1S/C21H25N5O3/c1-2-29-21(28)25-13-11-24(12-14-25)19-8-7-18(22-23-19)20(27)26-10-9-16-5-3-4-6-17(16)15-26/h3-8H,2,9-15H2,1H3
InChIKeyWRDSSVBDSJXXIJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.95
Rot. Bonds3

About ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate

ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 109121830) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID109121830
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nameethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)nn2)CC1
InChIInChI=1S/C21H25N5O3/c1-2-29-21(28)25-13-11-24(12-14-25)19-8-7-18(22-23-19)20(27)26-10-9-16-5-3-4-6-17(16)15-26/h3-8H,2,9-15H2,1H3
InChIKeyWRDSSVBDSJXXIJ-UHFFFAOYSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]methanone
CID 109116144
ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate
CID 109172337
ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109123810
ethyl 4-[6-(4-ethylpiperazine-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109116660
[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 109116317
[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109121734
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
ethyl 4-(6-methoxypyridazin-3-yl)piperazine-1-carboxylate
CID 16883423
ethyl 4-[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109111593
[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113344
ethyl 4-(6-methylpyridazine-3-carbonyl)piperazine-1-carboxylate
CID 110705248

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate (CID 109121830) is ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C(=O)N3CCc4ccccc4C3)nn2)CC1.
What is the InChIKey of ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is WRDSSVBDSJXXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-29-21(28)25-13-11-24(12-14-25)19-8-7-18(22-23-19)20(27)26-10-9-16-5-3-4-6-17(16)15-26/h3-8H,2,9-15H2,1H3.
What are the key properties of ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109121830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).