(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

C24H26N2O4 — CID 140650928

IUPAC(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3)[C@H]1O5
InChIInChI=1S/C24H26N2O4/c1-26(21(28)7-2-14-8-11-29-13-14)18-4-3-16-17-12-15-19(27)5-6-20-22(15)24(16,9-10-25-17)23(18)30-20/h2,5-8,11,13,16-18,23,25,27H,3-4,9-10,12H2,1H3/b7-2+/t16-,17+,18+,23-,24-/m0/s1
InChIKeyAQOVLLRWRFXUTC-VPDHCFIQSA-N
MW406.48 g/mol
LogP2.85
Rot. Bonds3

About (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (PubChem CID 140650928) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
PubChem CID140650928
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3)[C@H]1O5
InChIInChI=1S/C24H26N2O4/c1-26(21(28)7-2-14-8-11-29-13-14)18-4-3-16-17-12-15-19(27)5-6-20-22(15)24(16,9-10-25-17)23(18)30-20/h2,5-8,11,13,16-18,23,25,27H,3-4,9-10,12H2,1H3/b7-2+/t16-,17+,18+,23-,24-/m0/s1
InChIKeyAQOVLLRWRFXUTC-VPDHCFIQSA-N
XLogP2.85
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-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

(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide;hydrochloride
CID 67802328
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 22884316
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 22884585
(3R,4S,4aR,7R,12bR)-3-(cyclopropylmethyl)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate
CID 50916310
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 70220235
(E)-N-[(4S,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 59934018
N-[(4R,4aR,7R,7aS,12bS)-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 67671298
(E)-N-[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 131699202
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 91211241
[2-[[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57092086
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 22884794
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70219691

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (CID 140650928) is (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3)[C@H]1O5.
What is the InChIKey of (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
The InChIKey is AQOVLLRWRFXUTC-VPDHCFIQSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-26(21(28)7-2-14-8-11-29-13-14)18-4-3-16-17-12-15-19(27)5-6-20-22(15)24(16,9-10-25-17)23(18)30-20/h2,5-8,11,13,16-18,23,25,27H,3-4,9-10,12H2,1H3/b7-2+/t16-,17+,18+,23-,24-/m0/s1.
What are the key properties of (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide has a molecular weight of 406.48 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 140650928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).