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

C18H27N3O2 — CID 141485893

IUPAC2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIInChI=1S/C18H27N3O2/c1-19-9-11-21(12-10-19)7-3-13-23-16-5-4-15-6-8-20(2)18(22)17(15)14-16/h4-5,14H,3,6-13H2,1-2H3
InChIKeyWYSJCGIUKNFVEC-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.33
Rot. Bonds5

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

2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 141485893) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID141485893
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIInChI=1S/C18H27N3O2/c1-19-9-11-21(12-10-19)7-3-13-23-16-5-4-15-6-8-20(2)18(22)17(15)14-16/h4-5,14H,3,6-13H2,1-2H3
InChIKeyWYSJCGIUKNFVEC-UHFFFAOYSA-N
XLogP1.33
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.33
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-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one (CID 141485893) is 2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is CN1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1.
What is the InChIKey of 2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WYSJCGIUKNFVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-19-9-11-21(12-10-19)7-3-13-23-16-5-4-15-6-8-20(2)18(22)17(15)14-16/h4-5,14H,3,6-13H2,1-2H3.
What are the key properties of 2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 317.43 g/mol, XLogP of 1.33, 5 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-methylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 141485893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).