(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

C27H34N2O4 — CID 18662188

IUPAC(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
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)/C=C/c3ccoc3C)CC[C@]2(OC)C1
InChIInChI=1S/C27H34N2O4/c1-4-14-29-15-13-26(22-6-5-7-24(30)17-22)18-23(10-12-27(26,19-29)32-3)28-25(31)9-8-21-11-16-33-20(21)2/h4-9,11,16-17,23,30H,1,10,12-15,18-19H2,2-3H3,(H,28,31)/b9-8+/t23-,26+,27+/m1/s1
InChIKeyNKXIVPAWUPVJNP-KEJHAHHYSA-N
MW450.58 g/mol
LogP4.19
Rot. Bonds7

About (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

(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 (PubChem CID 18662188) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18662188
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(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
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)/C=C/c3ccoc3C)CC[C@]2(OC)C1
InChIInChI=1S/C27H34N2O4/c1-4-14-29-15-13-26(22-6-5-7-24(30)17-22)18-23(10-12-27(26,19-29)32-3)28-25(31)9-8-21-11-16-33-20(21)2/h4-9,11,16-17,23,30H,1,10,12-15,18-19H2,2-3H3,(H,28,31)/b9-8+/t23-,26+,27+/m1/s1
InChIKeyNKXIVPAWUPVJNP-KEJHAHHYSA-N
XLogP4.19
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.19
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'}

Analyze (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 with MolForge

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Related Compounds

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
[(4aS,6S,8aR)-4a-(3-methoxyphenyl)-6-[[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18662024
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)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide
CID 67728039
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-[(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
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
[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662167
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
[(6R)-6-benzamido-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70337192

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)/C=C/c3ccoc3C)CC[C@]2(OC)C1.
What is the InChIKey of (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?
The InChIKey is NKXIVPAWUPVJNP-KEJHAHHYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-4-14-29-15-13-26(22-6-5-7-24(30)17-22)18-23(10-12-27(26,19-29)32-3)28-25(31)9-8-21-11-16-33-20(21)2/h4-9,11,16-17,23,30H,1,10,12-15,18-19H2,2-3H3,(H,28,31)/b9-8+/t23-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18662188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).