(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

C28H34N2O4 — CID 22884585

IUPAC(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
SMILESCC(C)CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C28H34N2O4/c1-17(2)15-30(25(32)9-4-18-10-13-33-16-18)21-6-5-20-22-14-19-23(31)7-8-24-26(19)28(20,27(21)34-24)11-12-29(22)3/h4,7-10,13,16-17,20-22,27,31H,5-6,11-12,14-15H2,1-3H3/b9-4+/t20-,21+,22+,27-,28-/m0/s1
InChIKeyYAGFQDDIMCVDAJ-RGFCBMLDSA-N
MW462.59 g/mol
LogP4.22
Rot. Bonds5

About (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

(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 (PubChem CID 22884585) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22884585
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(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
SMILESCC(C)CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C28H34N2O4/c1-17(2)15-30(25(32)9-4-18-10-13-33-16-18)21-6-5-20-22-14-19-23(31)7-8-24-26(19)28(20,27(21)34-24)11-12-29(22)3/h4,7-10,13,16-17,20-22,27,31H,5-6,11-12,14-15H2,1-3H3/b9-4+/t20-,21+,22+,27-,28-/m0/s1
InChIKeyYAGFQDDIMCVDAJ-RGFCBMLDSA-N
XLogP4.22
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
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-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 with MolForge

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Related Compounds

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,4aR,7S,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-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 20639330
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-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 70220323
N-[(4R,4aR,7S,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]-N-(2-methylpropyl)-3-phenylprop-2-ynamide
CID 22884573
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-(2-methylpropyl)amino]-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 22884456
N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-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 67670925
(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
[(4R,4aR,7S,7aS,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 67671763
(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
3-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-(2-methylpropyl)amino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 57115889
[(4R,4aR,7S,7aR,12bS)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-(2-methylpropyl)amino]-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884739
[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70221322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of (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?
The InChIKey is YAGFQDDIMCVDAJ-RGFCBMLDSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-17(2)15-30(25(32)9-4-18-10-13-33-16-18)21-6-5-20-22-14-19-23(31)7-8-24-26(19)28(20,27(21)34-24)11-12-29(22)3/h4,7-10,13,16-17,20-22,27,31H,5-6,11-12,14-15H2,1-3H3/b9-4+/t20-,21+,22+,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 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-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 is sourced from PubChem (CID 22884585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).