2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one

C22H28N4O — CID 44582113

IUPAC2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28N4O/c27-22-20-8-2-1-7-19(20)10-14-26(22)13-6-5-12-24-15-17-25(18-16-24)21-9-3-4-11-23-21/h1-4,7-9,11H,5-6,10,12-18H2
InChIKeyQPPNZGHQAPFXOG-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.68
Rot. Bonds6

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

2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44582113) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44582113
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H28N4O/c27-22-20-8-2-1-7-19(20)10-14-26(22)13-6-5-12-24-15-17-25(18-16-24)21-9-3-4-11-23-21/h1-4,7-9,11H,5-6,10,12-18H2
InChIKeyQPPNZGHQAPFXOG-UHFFFAOYSA-N
XLogP2.68
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.68
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-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one (CID 44582113) is 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is QPPNZGHQAPFXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c27-22-20-8-2-1-7-19(20)10-14-26(22)13-6-5-12-24-15-17-25(18-16-24)21-9-3-4-11-23-21/h1-4,7-9,11H,5-6,10,12-18H2.
What are the key properties of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one?
2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 364.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44582113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).