4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one

C25H30N4O2 — CID 155549058

IUPAC4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2c(o1)CCCC2
InChIInChI=1S/C25H30N4O2/c30-24-18-22(21-8-3-4-9-23(21)31-24)26-11-5-13-28-14-16-29(17-15-28)25-20-7-2-1-6-19(20)10-12-27-25/h1-2,6-7,10,12,18,26H,3-5,8-9,11,13-17H2
InChIKeyBCFWSQVNSHUZSU-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.69
Rot. Bonds6

About 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one

4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one (PubChem CID 155549058) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one.

Molecular Properties

Compound Name4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one
PubChem CID155549058
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2c(o1)CCCC2
InChIInChI=1S/C25H30N4O2/c30-24-18-22(21-8-3-4-9-23(21)31-24)26-11-5-13-28-14-16-29(17-15-28)25-20-7-2-1-6-19(20)10-12-27-25/h1-2,6-7,10,12,18,26H,3-5,8-9,11,13-17H2
InChIKeyBCFWSQVNSHUZSU-UHFFFAOYSA-N
XLogP3.69
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one with MolForge

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Related Compounds

4-[[3-(4-Isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one
CID 121415395
4-[3-(4-Isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
CID 121415404
4-[3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 121429867
4-[3-[4-(7-Methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 155560768
4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
CID 121415456
4-[3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-3-methylchromen-2-one
CID 121417642
4-[3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one
CID 121417653
4-[3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5-methylchromen-2-one
CID 121417654
6-Fluoro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
CID 155532384
4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyran-2-one
CID 155538148
4-[3-[4-(7-Methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 155544331
4-[2-(4-Isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one?
The IUPAC name of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one (CID 155549058) is 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one.
What is the SMILES notation for 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one?
The canonical SMILES for 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one is O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2c(o1)CCCC2.
What is the InChIKey of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one?
The InChIKey is BCFWSQVNSHUZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c30-24-18-22(21-8-3-4-9-23(21)31-24)26-11-5-13-28-14-16-29(17-15-28)25-20-7-2-1-6-19(20)10-12-27-25/h1-2,6-7,10,12,18,26H,3-5,8-9,11,13-17H2.
What are the key properties of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one?
4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one has a molecular weight of 418.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one is sourced from PubChem (CID 155549058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).