methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate

C16H19N3O2 — CID 71096119

IUPACmethyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2cccc3cnccc23)CCN1
InChIInChI=1S/C16H19N3O2/c1-21-16(20)15-11-19(8-7-18-15)10-13-4-2-3-12-9-17-6-5-14(12)13/h2-6,9,15,18H,7-8,10-11H2,1H3
InChIKeyGBCGYVWEMZMBCA-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.18
Rot. Bonds3

About methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate

methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate (PubChem CID 71096119) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate
PubChem CID71096119
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2cccc3cnccc23)CCN1
InChIInChI=1S/C16H19N3O2/c1-21-16(20)15-11-19(8-7-18-15)10-13-4-2-3-12-9-17-6-5-14(12)13/h2-6,9,15,18H,7-8,10-11H2,1H3
InChIKeyGBCGYVWEMZMBCA-UHFFFAOYSA-N
XLogP1.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate (CID 71096119) is methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate is COC(=O)C1CN(Cc2cccc3cnccc23)CCN1.
What is the InChIKey of methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate?
The InChIKey is GBCGYVWEMZMBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-16(20)15-11-19(8-7-18-15)10-13-4-2-3-12-9-17-6-5-14(12)13/h2-6,9,15,18H,7-8,10-11H2,1H3.
What are the key properties of methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate?
methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 71096119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).