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

C23H29N3O2 — CID 135339870

IUPAC2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2C1=O
InChIInChI=1S/C23H29N3O2/c1-24-12-10-19-8-9-21(18-22(19)23(24)27)28-17-5-11-25-13-15-26(16-14-25)20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17H2,1H3
InChIKeySJQGLRPDBHCHCW-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.91
Rot. Bonds6

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

2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 135339870) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID135339870
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2C1=O
InChIInChI=1S/C23H29N3O2/c1-24-12-10-19-8-9-21(18-22(19)23(24)27)28-17-5-11-25-13-15-26(16-14-25)20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17H2,1H3
InChIKeySJQGLRPDBHCHCW-UHFFFAOYSA-N
XLogP2.91
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (CID 135339870) is 2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2C1=O.
What is the InChIKey of 2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is SJQGLRPDBHCHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-24-12-10-19-8-9-21(18-22(19)23(24)27)28-17-5-11-25-13-15-26(16-14-25)20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17H2,1H3.
What are the key properties of 2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 379.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135339870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).