(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide

C28H34N2O3 — CID 22441342

IUPAC(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
SMILESC=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)/C=C/c3cccc(O)c3)CCC2C1
InChIInChI=1S/C28H34N2O3/c1-3-15-30-16-14-28(22-7-5-9-26(18-22)33-2)19-24(12-11-23(28)20-30)29-27(32)13-10-21-6-4-8-25(31)17-21/h3-10,13,17-18,23-24,31H,1,11-12,14-16,19-20H2,2H3,(H,29,32)/b13-10+
InChIKeyHPCALGXATGJTRN-JLHYYAGUSA-N
MW446.59 g/mol
LogP4.53
Rot. Bonds7

About (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide

(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 22441342) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
PubChem CID22441342
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
SMILESC=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)/C=C/c3cccc(O)c3)CCC2C1
InChIInChI=1S/C28H34N2O3/c1-3-15-30-16-14-28(22-7-5-9-26(18-22)33-2)19-24(12-11-23(28)20-30)29-27(32)13-10-21-6-4-8-25(31)17-21/h3-10,13,17-18,23-24,31H,1,11-12,14-16,19-20H2,2H3,(H,29,32)/b13-10+
InChIKeyHPCALGXATGJTRN-JLHYYAGUSA-N
XLogP4.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)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

N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 70338010
[3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441375
[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70339666
(E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 18661887
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 67668815
benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 57160452
[3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 18661859
N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 70336012
N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 57167381
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
CID 70339822
benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 56998996
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18661904

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide (CID 22441342) is (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide is C=CCN1CCC2(c3cccc(OC)c3)CC(NC(=O)/C=C/c3cccc(O)c3)CCC2C1.
What is the InChIKey of (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is HPCALGXATGJTRN-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-15-30-16-14-28(22-7-5-9-26(18-22)33-2)19-24(12-11-23(28)20-30)29-27(32)13-10-21-6-4-8-25(31)17-21/h3-10,13,17-18,23-24,31H,1,11-12,14-16,19-20H2,2H3,(H,29,32)/b13-10+.
What are the key properties of (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide?
(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 446.59 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 22441342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).