1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide

C16H20N4O — CID 104504388

IUPAC1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1Cc1cncc2ccccc12
InChIInChI=1S/C16H20N4O/c1-17-16(21)15-10-18-6-7-20(15)11-13-9-19-8-12-4-2-3-5-14(12)13/h2-5,8-9,15,18H,6-7,10-11H2,1H3,(H,17,21)
InChIKeyDRNQAXDUMRXTMB-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.75
Rot. Bonds3

About 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide

1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide (PubChem CID 104504388) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide
PubChem CID104504388
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1Cc1cncc2ccccc12
InChIInChI=1S/C16H20N4O/c1-17-16(21)15-10-18-6-7-20(15)11-13-9-19-8-12-4-2-3-5-14(12)13/h2-5,8-9,15,18H,6-7,10-11H2,1H3,(H,17,21)
InChIKeyDRNQAXDUMRXTMB-UHFFFAOYSA-N
XLogP0.75
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide?
The IUPAC name of 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide (CID 104504388) is 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide?
The canonical SMILES for 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide is CNC(=O)C1CNCCN1Cc1cncc2ccccc12.
What is the InChIKey of 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide?
The InChIKey is DRNQAXDUMRXTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-17-16(21)15-10-18-6-7-20(15)11-13-9-19-8-12-4-2-3-5-14(12)13/h2-5,8-9,15,18H,6-7,10-11H2,1H3,(H,17,21).
What are the key properties of 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide?
1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 104504388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).