formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one

C22H26N4O3 — CID 160650838

IUPACformic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)nc3)cc12.O=CO
InChIInChI=1S/C21H24N4O.CH2O2/c1-15-4-3-5-18-19(15)12-20(23-21(18)26)16-6-7-17(22-13-16)14-25-10-8-24(2)9-11-25;2-1-3/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26);1H,(H,2,3)
InChIKeyRKJXAFCFNCFRHR-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.35
Rot. Bonds3

About formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one

formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one (PubChem CID 160650838) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Nameformic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one
PubChem CID160650838
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nameformic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)nc3)cc12.O=CO
InChIInChI=1S/C21H24N4O.CH2O2/c1-15-4-3-5-18-19(15)12-20(23-21(18)26)16-6-7-17(22-13-16)14-25-10-8-24(2)9-11-25;2-1-3/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26);1H,(H,2,3)
InChIKeyRKJXAFCFNCFRHR-UHFFFAOYSA-N
XLogP2.35
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one
CID 159554200
5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736446
5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71737385
5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736279
[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
CID 144805886
1-methyl-4-[(5-methyl-2-pyridinyl)methyl]piperazine
CID 20791675
2-amino-N-methyl-N-[[3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]phenyl]methyl]acetamide
CID 70572382
3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one
CID 123140551
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 23438151
CID 153361606
CID 153361606
3-(3-methoxyphenyl)-5-methyl-2H-isoquinolin-1-one
CID 142740971
4-(5-methyl-1-oxo-2H-isoquinolin-3-yl)-N-pyrrolidin-3-ylbenzamide
CID 122626915

Frequently Asked Questions

What is the IUPAC name of formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one?
The IUPAC name of formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one (CID 160650838) is formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one.
What is the SMILES notation for formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one?
The canonical SMILES for formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)nc3)cc12.O=CO.
What is the InChIKey of formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one?
The InChIKey is RKJXAFCFNCFRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.CH2O2/c1-15-4-3-5-18-19(15)12-20(23-21(18)26)16-6-7-17(22-13-16)14-25-10-8-24(2)9-11-25;2-1-3/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26);1H,(H,2,3).
What are the key properties of formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one?
formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 160650838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).