2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one

C21H27N5O2 — CID 135339834

IUPAC2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ncccn4)CC3)cc2C1=O
InChIInChI=1S/C21H27N5O2/c1-24-10-6-17-4-5-18(16-19(17)20(24)27)28-15-3-9-25-11-13-26(14-12-25)21-22-7-2-8-23-21/h2,4-5,7-8,16H,3,6,9-15H2,1H3
InChIKeySKUUWDIJGSUACY-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.70
Rot. Bonds6

About 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one

2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 135339834) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID135339834
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ncccn4)CC3)cc2C1=O
InChIInChI=1S/C21H27N5O2/c1-24-10-6-17-4-5-18(16-19(17)20(24)27)28-15-3-9-25-11-13-26(14-12-25)21-22-7-2-8-23-21/h2,4-5,7-8,16H,3,6,9-15H2,1H3
InChIKeySKUUWDIJGSUACY-UHFFFAOYSA-N
XLogP1.70
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (CID 135339834) is 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCN(c4ncccn4)CC3)cc2C1=O.
What is the InChIKey of 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is SKUUWDIJGSUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-24-10-6-17-4-5-18(16-19(17)20(24)27)28-15-3-9-25-11-13-26(14-12-25)21-22-7-2-8-23-21/h2,4-5,7-8,16H,3,6,9-15H2,1H3.
What are the key properties of 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 381.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).