(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

C32H31N3O7S — CID 129093677

IUPAC(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
SMILESCOc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C\c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(C#N)cc2)CCC314
InChIInChI=1S/C32H31N3O7S/c1-34(27(36)10-5-21-12-16-41-19-21)24-11-13-32(37)26-17-22-6-9-25(40-2)29-28(22)31(32,30(24)42-29)14-15-35(26)43(38,39)23-7-3-20(18-33)4-8-23/h3-10,12,16,19,24,26,30,37H,11,13-15,17H2,1-2H3/b10-5-/t24-,26-,30+,31?,32-/m1/s1
InChIKeyAUVHLNKRVBOANR-FAHYHUTKSA-N
MW601.68 g/mol
LogP3.24
Rot. Bonds6

About (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

(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 (PubChem CID 129093677) has the molecular formula C32H31N3O7S and a molecular weight of 601.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129093677
Molecular FormulaC32H31N3O7S
Molecular Weight601.68 g/mol
Exact Mass601.19
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C\c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(C#N)cc2)CCC314
InChIInChI=1S/C32H31N3O7S/c1-34(27(36)10-5-21-12-16-41-19-21)24-11-13-32(37)26-17-22-6-9-25(40-2)29-28(22)31(32,30(24)42-29)14-15-35(26)43(38,39)23-7-3-20(18-33)4-8-23/h3-10,12,16,19,24,26,30,37H,11,13-15,17H2,1-2H3/b10-5-/t24-,26-,30+,31?,32-/m1/s1
InChIKeyAUVHLNKRVBOANR-FAHYHUTKSA-N
XLogP3.24
TPSA133.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-[(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,12bS)-3-ethyl-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)-N-methylprop-2-enamide;hydrochloride
CID 71517369
(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
(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
(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
(E)-N-[(4R,4aR,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)-N-methylprop-2-enamide
CID 124671146
(Z)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-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 70220375
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-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 69023702
N-[(4R,4aS,7R,7aR,12bS)-3-butyl-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)-N-methylprop-2-enamide
CID 91436155

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C\c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(C#N)cc2)CCC314.
What is the InChIKey of (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?
The InChIKey is AUVHLNKRVBOANR-FAHYHUTKSA-N. The full InChI is InChI=1S/C32H31N3O7S/c1-34(27(36)10-5-21-12-16-41-19-21)24-11-13-32(37)26-17-22-6-9-25(40-2)29-28(22)31(32,30(24)42-29)14-15-35(26)43(38,39)23-7-3-20(18-33)4-8-23/h3-10,12,16,19,24,26,30,37H,11,13-15,17H2,1-2H3/b10-5-/t24-,26-,30+,31?,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 601.68 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129093677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).