1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C49H46N2O4 — CID 70293324

IUPAC1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCc3ccccc3C2Cc2ccccc2)cc1.O=C(C=Cc1ccoc1)N1CCc2ccccc2C1Cc1ccccc1
InChIInChI=1S/C26H25NO2.C23H21NO2/c1-29-23-14-11-20(12-15-23)13-16-26(28)27-18-17-22-9-5-6-10-24(22)25(27)19-21-7-3-2-4-8-21;25-23(11-10-19-13-15-26-17-19)24-14-12-20-8-4-5-9-21(20)22(24)16-18-6-2-1-3-7-18/h2-16,25H,17-19H2,1H3;1-11,13,15,17,22H,12,14,16H2
InChIKeyAJPMEADHAJFRTJ-UHFFFAOYSA-N
MW726.92 g/mol
LogP9.74
Rot. Bonds9

About 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 70293324) has the molecular formula C49H46N2O4 and a molecular weight of 726.92 g/mol. Its IUPAC name is 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID70293324
Molecular FormulaC49H46N2O4
Molecular Weight726.92 g/mol
Exact Mass726.35
IUPAC Name1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCc3ccccc3C2Cc2ccccc2)cc1.O=C(C=Cc1ccoc1)N1CCc2ccccc2C1Cc1ccccc1
InChIInChI=1S/C26H25NO2.C23H21NO2/c1-29-23-14-11-20(12-15-23)13-16-26(28)27-18-17-22-9-5-6-10-24(22)25(27)19-21-7-3-2-4-8-21;25-23(11-10-19-13-15-26-17-19)24-14-12-20-8-4-5-9-21(20)22(24)16-18-6-2-1-3-7-18/h2-16,25H,17-19H2,1H3;1-11,13,15,17,22H,12,14,16H2
InChIKeyAJPMEADHAJFRTJ-UHFFFAOYSA-N
XLogP9.74
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 70293324) is 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCc3ccccc3C2Cc2ccccc2)cc1.O=C(C=Cc1ccoc1)N1CCc2ccccc2C1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is AJPMEADHAJFRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2.C23H21NO2/c1-29-23-14-11-20(12-15-23)13-16-26(28)27-18-17-22-9-5-6-10-24(22)25(27)19-21-7-3-2-4-8-21;25-23(11-10-19-13-15-26-17-19)24-14-12-20-8-4-5-9-21(20)22(24)16-18-6-2-1-3-7-18/h2-16,25H,17-19H2,1H3;1-11,13,15,17,22H,12,14,16H2.
What are the key properties of 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 726.92 g/mol, XLogP of 9.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-3-yl)prop-2-en-1-one;1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70293324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).