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

C22H28N4O2 — CID 135339857

IUPAC2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2C1=O
InChIInChI=1S/C22H28N4O2/c1-24-11-8-18-6-7-19(17-20(18)22(24)27)28-16-4-10-25-12-14-26(15-13-25)21-5-2-3-9-23-21/h2-3,5-7,9,17H,4,8,10-16H2,1H3
InChIKeyJLHMEGWPLLZUIA-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.30
Rot. Bonds6

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

2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 135339857) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID135339857
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2C1=O
InChIInChI=1S/C22H28N4O2/c1-24-11-8-18-6-7-19(17-20(18)22(24)27)28-16-4-10-25-12-14-26(15-13-25)21-5-2-3-9-23-21/h2-3,5-7,9,17H,4,8,10-16H2,1H3
InChIKeyJLHMEGWPLLZUIA-UHFFFAOYSA-N
XLogP2.30
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (CID 135339857) is 2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2C1=O.
What is the InChIKey of 2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is JLHMEGWPLLZUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-24-11-8-18-6-7-19(17-20(18)22(24)27)28-16-4-10-25-12-14-26(15-13-25)21-5-2-3-9-23-21/h2-3,5-7,9,17H,4,8,10-16H2,1H3.
What are the key properties of 2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 380.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).