N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide

C26H32N2O4 — CID 67670736

IUPACN-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)C=Cc3ccoc3)CC[C@]2(OC)C1
InChIInChI=1S/C26H32N2O4/c1-3-13-28-14-12-25(21-5-4-6-23(29)16-21)17-22(9-11-26(25,19-28)31-2)27-24(30)8-7-20-10-15-32-18-20/h3-8,10,15-16,18,22,29H,1,9,11-14,17,19H2,2H3,(H,27,30)/t22-,25-,26-/m0/s1
InChIKeyFEPJKGOCMREVDR-HRNNMHKYSA-N
MW436.55 g/mol
LogP3.88
Rot. Bonds7

About N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide

N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide (PubChem CID 67670736) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide
PubChem CID67670736
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC NameN-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)C=Cc3ccoc3)CC[C@]2(OC)C1
InChIInChI=1S/C26H32N2O4/c1-3-13-28-14-12-25(21-5-4-6-23(29)16-21)17-22(9-11-26(25,19-28)31-2)27-24(30)8-7-20-10-15-32-18-20/h3-8,10,15-16,18,22,29H,1,9,11-14,17,19H2,2H3,(H,27,30)/t22-,25-,26-/m0/s1
InChIKeyFEPJKGOCMREVDR-HRNNMHKYSA-N
XLogP3.88
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide
CID 67668694
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
(E)-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-(2-methylfuran-3-yl)prop-2-enamide
CID 18662188
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56989195
N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56987361
[3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 22441417
[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57086173
N-[(6R)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340620
(E)-N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70337405
N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 67670049
[(6R)-6-benzamido-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337192
(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 70340592

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide?
The IUPAC name of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide (CID 67670736) is N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide.
What is the SMILES notation for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide?
The canonical SMILES for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)C=Cc3ccoc3)CC[C@]2(OC)C1.
What is the InChIKey of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide?
The InChIKey is FEPJKGOCMREVDR-HRNNMHKYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-13-28-14-12-25(21-5-4-6-23(29)16-21)17-22(9-11-26(25,19-28)31-2)27-24(30)8-7-20-10-15-32-18-20/h3-8,10,15-16,18,22,29H,1,9,11-14,17,19H2,2H3,(H,27,30)/t22-,25-,26-/m0/s1.
What are the key properties of N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide?
N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide has a molecular weight of 436.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide is sourced from PubChem (CID 67670736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).