6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

C28H33N3O3 — CID 54580906

IUPAC6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1
InChIInChI=1S/C28H33N3O3/c1-33-27-8-3-2-7-25(27)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(26-9-6-20-34-26)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3
InChIKeyNEDWSVCVHMJKSZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.56
Rot. Bonds8

About 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 54580906) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID54580906
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1
InChIInChI=1S/C28H33N3O3/c1-33-27-8-3-2-7-25(27)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(26-9-6-20-34-26)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3
InChIKeyNEDWSVCVHMJKSZ-UHFFFAOYSA-N
XLogP4.56
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

AR-C-239
CID 609483
2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
BP-897
CID 3038494
Mazapertine
CID 60820
Azepan-1-yl-{3-[4-(2-ethoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10835967
Azepan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 11797167
2-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-2H-benzo[e]isoindole-1,3-dione
CID 44431180
Befiperide
CID 182859
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl][2.2]-paracyclophane-4-carboxamide
CID 11504230
Azocan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 11797769
N,N-Dibutyl-3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-benzamide
CID 11798397
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(2-thienyl)isoquinolin-1(2H)-one
CID 46893146

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 54580906) is 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1.
What is the InChIKey of 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NEDWSVCVHMJKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-33-27-8-3-2-7-25(27)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(26-9-6-20-34-26)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3.
What are the key properties of 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 459.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 54580906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).