4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one

C26H28N4O2 — CID 155544331

IUPAC4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESCc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIInChI=1S/C26H28N4O2/c1-19-7-8-20-9-11-28-26(22(20)17-19)30-15-13-29(14-16-30)12-4-10-27-23-18-25(31)32-24-6-3-2-5-21(23)24/h2-3,5-9,11,17-18,27H,4,10,12-16H2,1H3
InChIKeyDKZYVEZVWVWHER-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.27
Rot. Bonds6

About 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one

4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (PubChem CID 155544331) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
PubChem CID155544331
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESCc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIInChI=1S/C26H28N4O2/c1-19-7-8-20-9-11-28-26(22(20)17-19)30-15-13-29(14-16-30)12-4-10-27-23-18-25(31)32-24-6-3-2-5-21(23)24/h2-3,5-9,11,17-18,27H,4,10,12-16H2,1H3
InChIKeyDKZYVEZVWVWHER-UHFFFAOYSA-N
XLogP4.27
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The IUPAC name of 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (CID 155544331) is 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.
What is the SMILES notation for 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The canonical SMILES for 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is Cc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1.
What is the InChIKey of 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The InChIKey is DKZYVEZVWVWHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-7-8-20-9-11-28-26(22(20)17-19)30-15-13-29(14-16-30)12-4-10-27-23-18-25(31)32-24-6-3-2-5-21(23)24/h2-3,5-9,11,17-18,27H,4,10,12-16H2,1H3.
What are the key properties of 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one has a molecular weight of 428.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(7-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is sourced from PubChem (CID 155544331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).