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

C26H30N4O2 — CID 135339847

IUPAC2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ccc5ccccc5n4)CC3)cc2C1=O
InChIInChI=1S/C26H30N4O2/c1-28-13-11-20-7-9-22(19-23(20)26(28)31)32-18-4-12-29-14-16-30(17-15-29)25-10-8-21-5-2-3-6-24(21)27-25/h2-3,5-10,19H,4,11-18H2,1H3
InChIKeyVFDLYPNEKROUJA-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.45
Rot. Bonds6

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

2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 135339847) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID135339847
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ccc5ccccc5n4)CC3)cc2C1=O
InChIInChI=1S/C26H30N4O2/c1-28-13-11-20-7-9-22(19-23(20)26(28)31)32-18-4-12-29-14-16-30(17-15-29)25-10-8-21-5-2-3-6-24(21)27-25/h2-3,5-10,19H,4,11-18H2,1H3
InChIKeyVFDLYPNEKROUJA-UHFFFAOYSA-N
XLogP3.45
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.45
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-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (CID 135339847) is 2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCN(c4ccc5ccccc5n4)CC3)cc2C1=O.
What is the InChIKey of 2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VFDLYPNEKROUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-28-13-11-20-7-9-22(19-23(20)26(28)31)32-18-4-12-29-14-16-30(17-15-29)25-10-8-21-5-2-3-6-24(21)27-25/h2-3,5-10,19H,4,11-18H2,1H3.
What are the key properties of 2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[3-(4-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 430.55 g/mol, XLogP of 3.45, 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-quinolin-2-ylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).