(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

C34H33N3O7S — CID 129093676

IUPAC(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
SMILESCOc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc5cccnc25)CC[C@]314
InChIInChI=1S/C34H33N3O7S/c1-36(28(38)11-8-21-13-18-43-20-21)24-12-14-34(39)27-19-23-9-10-25(42-2)31-29(23)33(34,32(24)44-31)15-17-37(27)45(40,41)26-7-3-5-22-6-4-16-35-30(22)26/h3-11,13,16,18,20,24,27,32,39H,12,14-15,17,19H2,1-2H3/b11-8+/t24-,27-,32+,33+,34-/m1/s1
InChIKeyUSRPPCLOXUQHLU-IENCPWCGSA-N
MW627.72 g/mol
LogP3.92
Rot. Bonds6

About (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

(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 (PubChem CID 129093676) has the molecular formula C34H33N3O7S and a molecular weight of 627.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129093676
Molecular FormulaC34H33N3O7S
Molecular Weight627.72 g/mol
Exact Mass627.20
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc5cccnc25)CC[C@]314
InChIInChI=1S/C34H33N3O7S/c1-36(28(38)11-8-21-13-18-43-20-21)24-12-14-34(39)27-19-23-9-10-25(42-2)31-29(23)33(34,32(24)44-31)15-17-37(27)45(40,41)26-7-3-5-22-6-4-16-35-30(22)26/h3-11,13,16,18,20,24,27,32,39H,12,14-15,17,19H2,1-2H3/b11-8+/t24-,27-,32+,33+,34-/m1/s1
InChIKeyUSRPPCLOXUQHLU-IENCPWCGSA-N
XLogP3.92
TPSA122.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-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 with MolForge

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Related Compounds

(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-(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)-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
(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,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,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
(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
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
(Z)-N-[(4R,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)-N-(trideuteriomethyl)prop-2-enamide
CID 169436790

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)c2cccc5cccnc25)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is USRPPCLOXUQHLU-IENCPWCGSA-N. The full InChI is InChI=1S/C34H33N3O7S/c1-36(28(38)11-8-21-13-18-43-20-21)24-12-14-34(39)27-19-23-9-10-25(42-2)31-29(23)33(34,32(24)44-31)15-17-37(27)45(40,41)26-7-3-5-22-6-4-16-35-30(22)26/h3-11,13,16,18,20,24,27,32,39H,12,14-15,17,19H2,1-2H3/b11-8+/t24-,27-,32+,33+,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.72 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129093676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).