N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide

C22H25N5O2 — CID 166286875

IUPACN-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide
SMILESCc1nc(N2CCN(C)CC2)ccc1NC(=O)Cc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H25N5O2/c1-15-19(7-8-20(23-15)27-11-9-26(2)10-12-27)25-21(28)14-17-13-16-5-3-4-6-18(16)22(29)24-17/h3-8,13H,9-12,14H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyDWEUSZLPFYTRMC-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.16
Rot. Bonds4

About N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide

N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide (PubChem CID 166286875) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide
PubChem CID166286875
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide
SMILESCc1nc(N2CCN(C)CC2)ccc1NC(=O)Cc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H25N5O2/c1-15-19(7-8-20(23-15)27-11-9-26(2)10-12-27)25-21(28)14-17-13-16-5-3-4-6-18(16)22(29)24-17/h3-8,13H,9-12,14H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyDWEUSZLPFYTRMC-UHFFFAOYSA-N
XLogP2.16
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide?
The IUPAC name of N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide (CID 166286875) is N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide.
What is the SMILES notation for N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide?
The canonical SMILES for N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide is Cc1nc(N2CCN(C)CC2)ccc1NC(=O)Cc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide?
The InChIKey is DWEUSZLPFYTRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-19(7-8-20(23-15)27-11-9-26(2)10-12-27)25-21(28)14-17-13-16-5-3-4-6-18(16)22(29)24-17/h3-8,13H,9-12,14H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide?
N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide has a molecular weight of 391.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(1-oxo-2H-isoquinolin-3-yl)acetamide is sourced from PubChem (CID 166286875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).