(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide

C31H29F3N2O7S — CID 129093970

IUPAC(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
SMILESCOc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC[C@]314
InChIInChI=1S/C31H29F3N2O7S/c1-41-23-7-6-19-15-24-30(38)11-9-22(35-25(37)8-5-18-10-14-42-17-18)28-29(30,26(19)27(23)43-28)12-13-36(24)44(39,40)21-4-2-3-20(16-21)31(32,33)34/h2-8,10,14,16-17,22,24,28,38H,9,11-13,15H2,1H3,(H,35,37)/b8-5+/t22-,24-,28+,29+,30-/m1/s1
InChIKeyTWXUWVNWTRPPHH-SKEGRVHYSA-N
MW630.64 g/mol
LogP4.05
Rot. Bonds6

About (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide

(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide (PubChem CID 129093970) has the molecular formula C31H29F3N2O7S and a molecular weight of 630.64 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
PubChem CID129093970
Molecular FormulaC31H29F3N2O7S
Molecular Weight630.64 g/mol
Exact Mass630.16
IUPAC Name(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
SMILESCOc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC[C@]314
InChIInChI=1S/C31H29F3N2O7S/c1-41-23-7-6-19-15-24-30(38)11-9-22(35-25(37)8-5-18-10-14-42-17-18)28-29(30,26(19)27(23)43-28)12-13-36(24)44(39,40)21-4-2-3-20(16-21)31(32,33)34/h2-8,10,14,16-17,22,24,28,38H,9,11-13,15H2,1H3,(H,35,37)/b8-5+/t22-,24-,28+,29+,30-/m1/s1
InChIKeyTWXUWVNWTRPPHH-SKEGRVHYSA-N
XLogP4.05
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
CID 139393230
(Z)-N-[(1S,2S,5R,6R,14R)-15-(3-fluorophenyl)sulfonyl-2-hydroxy-9-methoxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 139393282
(Z)-N-[(4R,4aS,7R,7aR)-3-(4-cyanophenyl)sulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 129093677
(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-(4-nitrophenyl)sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 129093667
(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-quinolin-8-ylsulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 129093676
(E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 139393286
(E)-N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
CID 59934151
S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate
CID 54262131
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70267239
(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-(quinoline-6-carbonyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 135314502
methyl (E)-4-[[(4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6540720
methyl (E)-4-[[(7S,7aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6439645

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide (CID 129093970) is (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide is COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC[C@]314.
What is the InChIKey of (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide?
The InChIKey is TWXUWVNWTRPPHH-SKEGRVHYSA-N. The full InChI is InChI=1S/C31H29F3N2O7S/c1-41-23-7-6-19-15-24-30(38)11-9-22(35-25(37)8-5-18-10-14-42-17-18)28-29(30,26(19)27(23)43-28)12-13-36(24)44(39,40)21-4-2-3-20(16-21)31(32,33)34/h2-8,10,14,16-17,22,24,28,38H,9,11-13,15H2,1H3,(H,35,37)/b8-5+/t22-,24-,28+,29+,30-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide?
(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide has a molecular weight of 630.64 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide is sourced from PubChem (CID 129093970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).