(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

C28H33ClN2O4 — CID 67802328

IUPAC(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
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIInChI=1S/C28H32N2O4.ClH/c1-29(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)11-12-30(22)15-17-2-3-17;/h4,7-10,13,16-17,20-22,27,31H,2-3,5-6,11-12,14-15H2,1H3;1H/b9-4+;/t20-,21+,22+,27-,28-;/m0./s1
InChIKeyIRXACJWSZCLLKJ-GJWSDRHGSA-N
MW497.04 g/mol
LogP4.40
Rot. Bonds5

About (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

(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 (PubChem CID 67802328) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67802328
Molecular FormulaC28H33ClN2O4
Molecular Weight497.04 g/mol
Exact Mass496.21
IUPAC Name(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
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIInChI=1S/C28H32N2O4.ClH/c1-29(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)11-12-30(22)15-17-2-3-17;/h4,7-10,13,16-17,20-22,27,31H,2-3,5-6,11-12,14-15H2,1H3;1H/b9-4+;/t20-,21+,22+,27-,28-;/m0./s1
InChIKeyIRXACJWSZCLLKJ-GJWSDRHGSA-N
XLogP4.40
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.40
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)-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 with MolForge

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Related Compounds

(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-[(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
(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
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
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
[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
[(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
(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
(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,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639208
(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-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-methylprop-2-enamide
CID 20639231
(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-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-methylprop-2-enamide
CID 20639255

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl.
What is the InChIKey of (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?
The InChIKey is IRXACJWSZCLLKJ-GJWSDRHGSA-N. The full InChI is InChI=1S/C28H32N2O4.ClH/c1-29(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)11-12-30(22)15-17-2-3-17;/h4,7-10,13,16-17,20-22,27,31H,2-3,5-6,11-12,14-15H2,1H3;1H/b9-4+;/t20-,21+,22+,27-,28-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 497.04 g/mol, XLogP of 4.40, 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)-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 is sourced from PubChem (CID 67802328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).