(E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

C26H31N3O6 — CID 42708981

IUPAC(E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H31N3O6/c1-4-5-13-27(25(30)11-8-19-6-9-22(10-7-19)29(32)33)18-26(31)28-14-12-20-15-23(34-2)24(35-3)16-21(20)17-28/h6-11,15-16H,4-5,12-14,17-18H2,1-3H3/b11-8+
InChIKeyQEFFYFICVAPQRK-DHZHZOJOSA-N
MW481.55 g/mol
LogP3.84
Rot. Bonds10

About (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42708981) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID42708981
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name(E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H31N3O6/c1-4-5-13-27(25(30)11-8-19-6-9-22(10-7-19)29(32)33)18-26(31)28-14-12-20-15-23(34-2)24(35-3)16-21(20)17-28/h6-11,15-16H,4-5,12-14,17-18H2,1-3H3/b11-8+
InChIKeyQEFFYFICVAPQRK-DHZHZOJOSA-N
XLogP3.84
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea
CID 42708982
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113160838
1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 76870344
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
CID 19974435
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide
CID 113153433
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 38445815
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108965938
1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 3549910
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 38209412
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42708981) is (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is CCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is QEFFYFICVAPQRK-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-4-5-13-27(25(30)11-8-19-6-9-22(10-7-19)29(32)33)18-26(31)28-14-12-20-15-23(34-2)24(35-3)16-21(20)17-28/h6-11,15-16H,4-5,12-14,17-18H2,1-3H3/b11-8+.
What are the key properties of (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 481.55 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42708981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).