(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

C29H34N2O4 — CID 50916310

IUPAC(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
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@@H]3Cc4c([O-])ccc5c4[C@]2(CC[N@+]3(C)CC2CC2)C1O5
InChIInChI=1S/C29H34N2O4/c1-30(26(33)10-5-19-11-14-34-17-19)22-7-6-21-23-15-20-24(32)8-9-25-27(20)29(21,28(22)35-25)12-13-31(23,2)16-18-3-4-18/h5,8-11,14,17-18,21-23,28H,3-4,6-7,12-13,15-16H2,1-2H3/b10-5+/t21-,22+,23-,28?,29+,31+/m0/s1
InChIKeyXVHHJCZUPZHEAY-ZFAFBFGZSA-N
MW474.60 g/mol
LogP3.49
Rot. Bonds5

About (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

(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 (PubChem CID 50916310) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50916310
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(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
SMILESCN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@@H]3Cc4c([O-])ccc5c4[C@]2(CC[N@+]3(C)CC2CC2)C1O5
InChIInChI=1S/C29H34N2O4/c1-30(26(33)10-5-19-11-14-34-17-19)22-7-6-21-23-15-20-24(32)8-9-25-27(20)29(21,28(22)35-25)12-13-31(23,2)16-18-3-4-18/h5,8-11,14,17-18,21-23,28H,3-4,6-7,12-13,15-16H2,1-2H3/b10-5+/t21-,22+,23-,28?,29+,31+/m0/s1
InChIKeyXVHHJCZUPZHEAY-ZFAFBFGZSA-N
XLogP3.49
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-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
(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
(3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate
CID 50915775
(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-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
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
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-[(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
[2-[(4R,4aR,7S,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57108285
[2-[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57219107

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@@H]3Cc4c([O-])ccc5c4[C@]2(CC[N@+]3(C)CC2CC2)C1O5.
What is the InChIKey of (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?
The InChIKey is XVHHJCZUPZHEAY-ZFAFBFGZSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-30(26(33)10-5-19-11-14-34-17-19)22-7-6-21-23-15-20-24(32)8-9-25-27(20)29(21,28(22)35-25)12-13-31(23,2)16-18-3-4-18/h5,8-11,14,17-18,21-23,28H,3-4,6-7,12-13,15-16H2,1-2H3/b10-5+/t21-,22+,23-,28?,29+,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50916310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).